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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	-168.600747
Energy at 298.15K
HF Energy	-168.600747
Nuclear repulsion energy	60.193252

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	3506	3403	271.66	32.94	0.23	0.37
2	Σ	2320	2252	401.61	48.05	0.06	0.11
3	Σ	1286	1248	133.49	23.42	0.21	0.34
4	Π	542	526	4.12	0.11	0.75	0.86
4	Π	542	526	4.12	0.11	0.75	0.86
5	Π	117	114	70.51	4.49	0.75	0.86
5	Π	117	114	70.51	4.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.185
H4	0.000	0.000	-2.252

	O1	N2	C3	H4
O1		1.2078	2.3723	3.4396
N2	1.2078		1.1646	2.2318
C3	2.3723	1.1646		1.0672
H4	3.4396	2.2318	1.0672

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

using model chemistry: B3LYPultrafine/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'	3507	3403	271.62
2	A'	2321	2252	402.32
3	A'	1287	1249	133.29
4	A'	542	526	4.11
5	A'	115	111	70.56
6	A"	542	526	4.73

Atom	x (Å)	y (Å)
O1	-0.002	-1.187
N2	0.000	0.020
C3	0.003	1.185
H4	0.004	2.252

	O1	N2	C3	H4
O1		1.2075	2.3721	3.4393
N2	1.2075		1.1646	2.2318
C3	2.3721	1.1646		1.0672
H4	3.4393	2.2318	1.0672

Number	Element	Mulliken
1	O	-0.611
2	N	0.438
3	C	0.440
4	H	-0.268

	x	y	z	Total
	0.000	0.000	-3.277	3.277
CHELPG
AIM
ESP

<r²>	34.825
(<r²>)^1/2	5.901

Number	Element	Mulliken
1	O	-0.611
2	N	0.438
3	C	0.440
4	H	-0.268