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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-168.146814
Energy at 298.15K
HF Energy	-167.631536
Nuclear repulsion energy	59.721820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3570	3353	285.70	39.44	0.21	0.35
2	Σ	2258	2121	548.53	12.73	0.04	0.08
3	Σ	1316	1236	70.64	39.64	0.23	0.38
4	Π	555	521	2.17	0.07	0.75	0.86
4	Π	555	521	2.17	0.07	0.75	0.86
5	Π	304i	285i	105.43	10.70	0.75	0.86
5	Π	304i	285i	105.43	10.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.196
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.259

	O1	N2	C3	H4
O1		1.2116	2.3949	3.4543
N2	1.2116		1.1833	2.2427
C3	2.3949	1.1833		1.0594
H4	3.4543	2.2427	1.0594

All results from a given calculation for HCNO (fulminic acid)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-168.147577
Energy at 298.15K	-168.148370
HF Energy	-167.625966
Nuclear repulsion energy	59.658915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3524	3310	191.35
2	A'	2246	2110	515.46
3	A'	1317	1237	44.27
4	A'	558	524	71.38
5	A'	465	436	84.53
6	A"	563	529	4.20

Atom	x (Å)	y (Å)
O1	-1.036	-0.588
N2	0.000	0.033
C3	1.091	0.518
H4	1.740	1.360

	O1	N2	C3	H4
O1		1.2082	2.3980	3.3916
N2	1.2082		1.1943	2.1882
C3	2.3980	1.1943		1.0628
H4	3.3916	2.1882	1.0628