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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	-168.304267
Energy at 298.15K	-168.304848
HF Energy	-167.697690
Nuclear repulsion energy	60.402807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3509	3377	258.35
2	Σ	2317	2229	376.06
3	Σ	1250	1203	146.54
4	Π	560	539	3.71
4	Π	560	539	3.71
5	Π	274	263	61.64
5	Π	274	263	61.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.185
N2	0.000	0.000	-0.024
C3	0.000	0.000	-1.179
H4	0.000	0.000	-2.239

	O1	N2	C3	H4
O1		1.2088	2.3646	3.4245
N2	1.2088		1.1558	2.2156
C3	2.3646	1.1558		1.0598
H4	3.4245	2.2156	1.0598

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

using model chemistry: QCISD/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	Σ	3509	3377	258.32
2	Σ	2317	2230	376.37
3	Σ	1250	1203	146.49
4	Π	560	539	3.70
4	Π	560	539	3.70
5	Π	273	263	61.65
5	Π	273	263	61.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.185
N2	0.000	0.000	0.024
C3	0.000	0.000	1.179
H4	0.000	0.000	2.239

	O1	N2	C3	H4
O1		1.2084	2.3640	3.4238
N2	1.2084		1.1556	2.2155
C3	2.3640	1.1556		1.0598
H4	3.4238	2.2155	1.0598