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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	-168.351860
Energy at 298.15K	-168.352503
HF Energy	-167.698858
Nuclear repulsion energy	60.760863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3532	3359	266.90
2	Σ	2344	2229	436.37
3	Σ	1285	1222	172.55
4	Π	584	556	2.62
4	Π	584	556	2.62
5	Π	285	271	63.54
5	Π	285	271	63.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.179
N2	0.000	0.000	-0.023
C3	0.000	0.000	-1.174
H4	0.000	0.000	-2.227

	O1	N2	C3	H4
O1		1.2025	2.3528	3.4066
N2	1.2025		1.1502	2.2040
C3	2.3528	1.1502		1.0538
H4	3.4066	2.2040	1.0538

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

using model chemistry: CCSD=FULL/aug-cc-pVTZ

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'	3532	3359	266.96
2	A'	2344	2229	435.95
3	A'	1285	1222	172.70
4	A'	584	556	2.63
5	A'	286	272	63.49
6	A"	584	555	1.97

Atom	x (Å)	y (Å)
O1	-0.004	-1.178
N2	0.000	0.022
C3	0.004	1.173
H4	0.006	2.227

	O1	N2	C3	H4
O1		1.1999	2.3503	3.4042
N2	1.1999		1.1504	2.2044
C3	2.3503	1.1504		1.0540
H4	3.4042	2.2044	1.0540