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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	-166.990700
Energy at 298.15K	-166.991788
HF Energy	-166.676510
Nuclear repulsion energy	58.674123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3576	3342	211.65
2	Σ	2250	2102	157.93
3	Σ	998	933	110.11
4	Π	617	576	105.24
4	Π	617	576	105.24
5	Π	518	484	0.06
5	Π	518	484	0.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.229
N2	0.000	0.000	-0.045
C3	0.000	0.000	-1.208
H4	0.000	0.000	-2.267

	O1	N2	C3	H4
O1		1.2731	2.4369	3.4957
N2	1.2731		1.1638	2.2226
C3	2.4369	1.1638		1.0588
H4	3.4957	2.2226	1.0588

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

using model chemistry: CISD/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'	3576	3342	211.63
2	A'	2250	2102	157.65
3	A'	997	932	110.07
4	A'	617	577	105.18
5	A'	518	484	0.06
6	A"	610	570	96.24

Atom	x (Å)	y (Å)
O1	-0.006	-1.229
N2	0.000	0.045
C3	0.006	1.208
H4	0.012	2.267

	O1	N2	C3	H4
O1		1.2734	2.4371	3.4959
N2	1.2734		1.1637	2.2225
C3	2.4371	1.1637		1.0588
H4	3.4959	2.2225	1.0588