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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	-168.122271
Energy at 298.15K	-168.122716
HF Energy	-167.626815
Nuclear repulsion energy	59.971026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3547	3369	233.64
2	Σ	2356	2238	295.10
3	Σ	1279	1215	132.52
4	Π	567	538	0.31
4	Π	567	538	0.31
5	Π	226	215	83.58
5	Π	226	215	83.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
N2	0.000	0.000	-0.024
C3	0.000	0.000	-1.187
H4	0.000	0.000	-2.253

	O1	N2	C3	H4
O1		1.2161	2.3798	3.4456
N2	1.2161		1.1637	2.2295
C3	2.3798	1.1637		1.0658
H4	3.4456	2.2295	1.0658

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

using model chemistry: CCSD=FULL/6-31G*

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'	3547	3369	233.62
2	A'	2355	2237	294.72
3	A'	1278	1214	132.58
4	A'	567	539	0.31
5	A'	227	215	83.56
6	A"	555	527	6.60

Atom	x (Å)	y (Å)
O1	-0.001	-1.194
N2	0.000	0.024
C3	0.002	1.188
H4	0.003	2.253

	O1	N2	C3	H4
O1		1.2181	2.3816	3.4472
N2	1.2181		1.1635	2.2291
C3	2.3816	1.1635		1.0656
H4	3.4472	2.2291	1.0656