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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	¹Σ
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-167.896625
Energy at 298.15K
HF Energy	-167.537109
Nuclear repulsion energy	58.204288

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3494	3367	187.43
2	Σ	2182	2102	134.83
3	Σ	1032	994	73.28
4	Π	440	424	10.41
4	Π	440	424	10.41
5	Π	127i	122i	81.58
5	Π	127i	122i	81.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.237
N2	0.000	0.000	-0.041
C3	0.000	0.000	-1.220
H4	0.000	0.000	-2.289

	O1	N2	C3	H4
O1		1.2772	2.4567	3.5254
N2	1.2772		1.1795	2.2481
C3	2.4567	1.1795		1.0687
H4	3.5254	2.2481	1.0687

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

using model chemistry: QCISD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-167.896635
Energy at 298.15K	-167.896871
HF Energy	-167.536521
Nuclear repulsion energy	58.200905

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3363	179.51
2	A'	2178	2099	136.32
3	A'	1033	995	71.21
4	A'	444	428	14.54
5	A'	171	165	83.76
6	A"	441	425	10.89

Atom	x (Å)	y (Å)
O1	-0.378	-1.177
N2	0.000	0.043
C3	0.400	1.153
H4	0.619	2.199

	O1	N2	C3	H4
O1		1.2770	2.4566	3.5205
N2	1.2770		1.1803	2.2437
C3	2.4566	1.1803		1.0689
H4	3.5205	2.2437	1.0689