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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	-167.036322
Energy at 298.15K
HF Energy	-166.668474
Nuclear repulsion energy	58.591394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3546	3386	218.43	36.65	0.23	0.38
2	Σ	2068	1975	352.98	2.59	0.09	0.17
3	Σ	1171	1118	62.23	24.24	0.34	0.51
4	Π	524	501	2.54	0.04	0.75	0.86
4	Π	524	501	2.54	0.04	0.75	0.86
5	Π	247	236	117.15	2.52	0.75	0.86
5	Π	247	236	117.15	2.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.222
N2	0.000	0.000	-0.023
C3	0.000	0.000	-1.222
H4	0.000	0.000	-2.282

	O1	N2	C3	H4
O1		1.2447	2.4432	3.5034
N2	1.2447		1.1985	2.2586
C3	2.4432	1.1985		1.0601
H4	3.5034	2.2586	1.0601

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

using model chemistry: MP2=FULL/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'	3545	3385	218.52
2	A'	2068	1975	352.98
3	A'	1170	1117	62.44
4	A'	525	501	2.61
5	A'	249	238	117.05
6	A"	462	441	51.47

Atom	x (Å)	y (Å)
O1	-0.005	-1.222
N2	0.000	0.023
C3	0.005	1.222
H4	0.009	2.282

	O1	N2	C3	H4
O1		1.2449	2.4434	3.5036
N2	1.2449		1.1985	2.2587
C3	2.4434	1.1985		1.0602
H4	3.5036	2.2587	1.0602