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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	-168.413616
Energy at 298.15K
HF Energy	-168.413616
Nuclear repulsion energy	60.497234

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	3394	276.87	31.21	0.22	0.37
2	Σ	2368	2277	428.96	49.64	0.06	0.11
3	Σ	1334	1283	134.52	24.24	0.20	0.33
4	Π	562	540	3.54	0.14	0.75	0.86
4	Π	562	540	3.54	0.14	0.75	0.86
5	Π	180	173	72.56	4.64	0.75	0.86
5	Π	180	173	72.56	4.64	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	-1.180
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.1977	2.3600	3.4276
N2	1.1977		1.1624	2.2299
C3	2.3600	1.1624		1.0675
H4	3.4276	2.2299	1.0675

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

using model chemistry: PBE1PBE/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	3395	276.68
2	A'	2369	2278	429.05
3	A'	1335	1283	134.47
4	A'	562	540	3.56
5	A'	180	173	72.56
6	A"	560	538	6.90

Atom	x (Å)	y (Å)
O1	-0.002	-1.181
N2	0.000	0.017
C3	0.002	1.180
H4	0.003	2.247

Number	Element	Mulliken
1	O	-0.674
2	N	0.389
3	C	0.407
4	H	-0.122

	x	y	z	Total
	0.000	0.000	-3.217	3.217
CHELPG
AIM
ESP

<r²>	34.504
(<r²>)^1/2	5.874

Number	Element	Mulliken
1	O	-0.673
2	N	0.389
3	C	0.406
4	H	-0.122