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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	-168.134210
Energy at 298.15K
HF Energy	-167.624855
Nuclear repulsion energy	59.803883

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	3590	3355	264.30	34.25	0.23	0.38
2	Σ	2291	2141	419.05	2.63	0.05	0.09
3	Σ	1332	1245	53.21	31.10	0.28	0.44
4	Π	562	525	0.95	0.18	0.75	0.86
4	Π	562	525	0.95	0.18	0.75	0.86
5	Π	347i	324i	87.85	1.89	0.75	0.86
5	Π	347i	324i	87.85	1.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
N2	0.000	0.000	-0.014
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.256

	O1	N2	C3	H4
O1		1.2074	2.3921	3.4497
N2	1.2074		1.1847	2.2423
C3	2.3921	1.1847		1.0576
H4	3.4497	2.2423	1.0576

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

using model chemistry: MP2=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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-168.135231
Energy at 298.15K	-168.136074
HF Energy	-167.619052
Nuclear repulsion energy	59.736554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3304	165.73
2	A'	2281	2132	385.79
3	A'	1331	1244	31.34
4	A'	581	543	73.94
5	A'	496	463	60.11
6	A"	580	542	1.57

Atom	x (Å)	y (Å)
O1	-1.078	-0.501
N2	0.000	0.036
C3	1.132	0.422
H4	1.833	1.219

	O1	N2	C3	H4
O1		1.2042	2.3950	3.3814
N2	1.2042		1.1961	2.1821
C3	2.3950	1.1961		1.0617
H4	3.3814	2.1821	1.0617