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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	-168.172204
Energy at 298.15K	-168.172661
HF Energy	-167.668455
Nuclear repulsion energy	60.556673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3511	3354	250.31
2	Σ	2345	2240	432.31
3	Σ	1321	1261	160.82
4	Π	579	553	0.15
4	Π	579	553	0.15
5	Π	221	211	92.01
5	Π	221	211	92.01

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.180
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.178
H4	0.000	0.000	-2.243

	O1	N2	C3	H4
O1		1.1977	2.3579	3.4224
N2	1.1977		1.1602	2.2247
C3	2.3579	1.1602		1.0645
H4	3.4224	2.2247	1.0645

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

using model chemistry: CCD/6-311G*

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'	3512	3354	250.41
2	A'	2346	2241	432.48
3	A'	1321	1262	160.80
4	A'	579	553	0.15
5	A'	220	211	92.01
6	A"	579	553	0.27

Atom	x (Å)	y (Å)
O1	-0.005	-1.180
N2	0.000	0.018
C3	0.006	1.178
H4	0.009	2.243

	O1	N2	C3	H4
O1		1.1976	2.3577	3.4222
N2	1.1976		1.1601	2.2246
C3	2.3577	1.1601		1.0645
H4	3.4222	2.2246	1.0645