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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	-167.612170
Energy at 298.15K
HF Energy	-167.612170
Nuclear repulsion energy	58.503701

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	3472	3450	185.53	34.51	0.22	0.36
2	Σ	2183	2169	141.13	14.03	0.22	0.36
3	Σ	1090	1082	50.90	14.38	0.34	0.51
4	Π	530	526	2.17	1.33	0.75	0.86
4	Π	530	526	2.17	1.33	0.75	0.86
5	Π	501	497	111.81	1.34	0.75	0.86
5	Π	501	497	111.81	1.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.228
N2	0.000	0.000	-0.034
C3	0.000	0.000	-1.217
H4	0.000	0.000	-2.282

	O1	N2	C3	H4
O1		1.2612	2.4446	3.5093
N2	1.2612		1.1835	2.2481
C3	2.4446	1.1835		1.0646
H4	3.5093	2.2481	1.0646

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

using model chemistry: BLYP/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'	3473	3450	185.55
2	A'	2183	2169	140.95
3	A'	1089	1082	50.96
4	A'	530	526	2.07
5	A'	501	498	111.86
6	A"	523	520	15.69

Atom	x (Å)	y (Å)
O1	-0.003	-1.228
N2	0.000	0.034
C3	0.003	1.217
H4	0.006	2.282

	O1	N2	C3	H4
O1		1.2613	2.4447	3.5093
N2	1.2613		1.1834	2.2480
C3	2.4447	1.1834		1.0646
H4	3.5093	2.2480	1.0646

Number	Element	Mulliken
1	O	-0.333
2	N	-0.157
3	C	0.182
4	H	0.308

	x	y	z	Total
	0.000	0.000	-2.696	2.696
CHELPG
AIM
ESP

<r²>	35.889
(<r²>)^1/2	5.991

Number	Element	Mulliken
1	O	-0.332
2	N	-0.158
3	C	0.182
4	H	0.308