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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	-31.809337
Energy at 298.15K
HF Energy	-31.311547
Nuclear repulsion energy	31.179839

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	3508	3342	265.81	31.95	0.24	0.39
2	Σ	2194	2090	520.22	11.68	0.03	0.06
3	Σ	1281	1220	66.09	35.15	0.26	0.41
4	Π	527	502	4.79	0.00	0.75	0.86
4	Π	527	502	4.79	0.00	0.75	0.86
5	Π	405i	386i	107.43	8.85	0.75	0.86
5	Π	405i	386i	107.43	8.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.206
N2	0.000	0.000	-0.017
C3	0.000	0.000	-1.209
H4	0.000	0.000	-2.275

	O1	N2	C3	H4
O1		1.2239	2.4155	3.4816
N2	1.2239		1.1916	2.2577
C3	2.4155	1.1916		1.0661
H4	3.4816	2.2577	1.0661

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

using model chemistry: MP2/CEP-121G*

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	-31.811026
Energy at 298.15K	-31.811868
HF Energy	-31.304449
Nuclear repulsion energy	31.166725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3437	3275	148.66
2	A'	2187	2084	452.89
3	A'	1285	1224	34.67
4	A'	627	597	137.44
5	A'	478	456	14.08
6	A"	562	536	7.78

Atom	x (Å)	y (Å)
O1	-1.111	-0.453
N2	0.000	0.049
C3	1.167	0.355
H4	1.883	1.152

	O1	N2	C3	H4
O1		1.2192	2.4176	3.3973
N2	1.2192		1.2070	2.1824
C3	2.4176	1.2070		1.0709
H4	3.3973	2.1824	1.0709