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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	-168.428467
Energy at 298.15K
HF Energy	-168.428467
Nuclear repulsion energy	60.498493

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	3529	3396	274.85	31.77	0.22	0.37
2	Σ	2366	2277	428.44	49.35	0.06	0.11
3	Σ	1332	1282	134.10	24.32	0.20	0.33
4	Π	561	540	3.47	0.14	0.75	0.86
4	Π	561	540	3.47	0.14	0.75	0.86
5	Π	179	173	72.30	4.58	0.75	0.86
5	Π	179	173	72.30	4.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.1978	2.3600	3.4272
N2	1.1978		1.1622	2.2294
C3	2.3600	1.1622		1.0672
H4	3.4272	2.2294	1.0672

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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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'	3531	3397	274.81
2	A'	2366	2277	428.00
3	A'	1332	1282	134.03
4	A'	561	540	3.51
5	A'	182	175	72.22
6	A"	558	537	0.92

Atom	x (Å)	y (Å)
O1	-0.003	-1.181
N2	0.000	0.017
C3	0.003	1.179
H4	0.004	2.247

	O1	N2	C3	H4
O1		1.1979	2.3601	3.4273
N2	1.1979		1.1622	2.2294
C3	2.3601	1.1622		1.0672
H4	3.4273	2.2294	1.0672

Number	Element	Mulliken
1	O	-0.660
2	N	0.395
3	C	0.404
4	H	-0.139

	x	y	z	Total
	0.000	0.000	-3.215	3.215
CHELPG
AIM
ESP

<r²>	34.504
(<r²>)^1/2	5.874

Number	Element	Mulliken
1	O	-0.660
2	N	0.395
3	C	0.404
4	H	-0.138