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

	hartrees
Energy at 0K	-167.629463
Energy at 298.15K
HF Energy	-167.629463
Nuclear repulsion energy	59.089843

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	3548	3413	212.00	29.65	0.21	0.35
2	Σ	2257	2171	163.54	18.94	0.22	0.36
3	Σ	1107	1065	75.02	12.51	0.34	0.51
4	Π	609	586	109.89	2.61	0.75	0.86
4	Π	609	586	109.89	2.61	0.75	0.86
5	Π	546	525	6.73	0.36	0.75	0.86
5	Π	546	525	6.73	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.216
N2	0.000	0.000	-0.035
C3	0.000	0.000	-1.204
H4	0.000	0.000	-2.262

	O1	N2	C3	H4
O1		1.2503	2.4194	3.4780
N2	1.2503		1.1691	2.2277
C3	2.4194	1.1691		1.0586
H4	3.4780	2.2277	1.0586

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

using model chemistry: B3LYP/3-21G*

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3548	3414	211.98
2	Σ	2256	2170	163.36
3	Σ	1106	1064	75.01
4	Π	609	586	109.91
4	Π	609	586	109.91
5	Π	546	525	6.67
5	Π	546	525	6.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.216
N2	0.000	0.000	0.035
C3	0.000	0.000	1.204
H4	0.000	0.000	2.262

	O1	N2	C3	H4
O1		1.2505	2.4196	3.4782
N2	1.2505		1.1691	2.2277
C3	2.4196	1.1691		1.0586
H4	3.4782	2.2277	1.0586

Number	Element	Mulliken
1	O	-0.373
2	N	-0.158
3	C	0.194
4	H	0.336

	x	y	z	Total
	0.000	0.000	-3.077	3.077
CHELPG
AIM
ESP

<r²>	35.393
(<r²>)^1/2	5.949

Number	Element	Mulliken
1	O	-0.373
2	N	-0.158
3	C	0.194
4	H	0.336