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在ＭＰ２／６-３１１＋＋Ｇ（ｄ，ｐ）和ＱＣＩＳＤ（ｔ）／６-３１１＋＋Ｇ（３ｄｆ，２ｐ）（单点）水平下计算得到了包 括１０个异构体和１４个过渡态的ＨＮＯ２体系势能面。在势能面上，异构体ｔｒａｎｓ-ＨＯＮＯ（Ｅ１）的能量 是最低的，其次是ｃｉｓ-ＨＯＮＯ（Ｅ２）和ＨＮＯ（Ｏ）（Ｃ２Ｖ，Ｅ３）。能量分别比 ｔｒａｎｓ-ＨＯＮＯ高 ２．０９和３８．１８ ｋＪ／ｍｏ１．根据体系的势能面，Ｅ１和Ｅ３具有一定的稳定性，另一个比Ｅ１高３３５．２７ｋＪ／ｍｏ１的异构体Ｅ７ （ｔｒａｎｓ-ＨＮＯＯ）虽然能量较高，但异构化为其它异构体的势垒较高，所以也具有一定的稳定性，它们 在热化学条件下应该可以观测到。
The potential energy surface of HNO2 system including 10 isomers and 14 transition states was calculated at MP2 / 6-311 ++ G (d, p) and QCISD (t) / 6-311 ++ G (3df, 2p) . On the potential energy surface, the energy of the trans-HONO (E1) isomer is lowest, followed by cis-HONO (E2) and HNO (O) (C2V, E3). Energy was 2.09 and 38.18 kJ / mo1 higher than trans-HONO, respectively. According to the potential energy surface of the system, E1 and E3 have some stability, while the other is higher than E1 335.27kJ / mo1 isomer E7 (trans-HNOO) although higher energy, but isomerization to other isomers Barriers higher, it also has some stability, they should be observed under thermochemical conditions.