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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	-167.439450
Energy at 298.15K
HF Energy	-167.439450
Nuclear repulsion energy	59.329656

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	3566	3425	222.39	27.45	0.21	0.35
2	Σ	2287	2197	176.06	19.59	0.22	0.36
3	Σ	1141	1096	80.68	12.71	0.34	0.51
4	Π	635	610	115.24	2.88	0.75	0.86
4	Π	635	610	115.24	2.88	0.75	0.86
5	Π	557	535	6.86	0.35	0.75	0.86
5	Π	557	535	6.86	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.210
N2	0.000	0.000	-0.032
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.259

	O1	N2	C3	H4
O1		1.2418	2.4090	3.4684
N2	1.2418		1.1673	2.2267
C3	2.4090	1.1673		1.0594
H4	3.4684	2.2267	1.0594

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

using model chemistry: PBE1PBE/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	A'	3566	3425	222.34
2	A'	2287	2197	175.64
3	A'	1140	1094	80.72
4	A'	635	610	115.28
5	A'	557	535	6.74
6	A"	629	604	121.41

Atom	x (Å)	y (Å)
O1	-0.019	-1.210
N2	0.000	0.032
C3	0.020	1.199
H4	0.037	2.258

	O1	N2	C3	H4
O1		1.2421	2.4093	3.4687
N2	1.2421		1.1672	2.2266
C3	2.4093	1.1672		1.0594
H4	3.4687	2.2266	1.0594

Number	Element	Mulliken
1	O	-0.388
2	N	-0.166
3	C	0.189
4	H	0.365

	x	y	z	Total
	0.000	0.000	-3.150	3.150
CHELPG
AIM
ESP

<r²>	35.223
(<r²>)^1/2	5.935

Number	Element	Mulliken
1	O	-0.387
2	N	-0.167
3	C	0.189
4	H	0.365