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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	-167.902968
Energy at 298.15K
HF Energy	-167.532086
Nuclear repulsion energy	58.581178

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	3539	3362	231.50	38.18	0.22	0.37
2	Σ	2094	1989	436.63	7.25	0.07	0.13
3	Σ	1217	1156	69.37	23.73	0.31	0.48
4	Π	465	442	5.89	0.01	0.75	0.86
4	Π	465	442	5.89	0.01	0.75	0.86
5	Π	434i	412i	105.90	3.77	0.75	0.86
5	Π	434i	412i	105.90	3.77	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.221
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.223
H4	0.000	0.000	-2.287

	O1	N2	C3	H4
O1		1.2416	2.4434	3.5077
N2	1.2416		1.2018	2.2661
C3	2.4434	1.2018		1.0643
H4	3.5077	2.2661	1.0643

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	-167.904410
Energy at 298.15K	-167.905188
HF Energy	-167.524367
Nuclear repulsion energy	58.514985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3306	137.99
2	A'	2095	1991	396.04
3	A'	1229	1168	38.88
4	A'	641	609	115.35
5	A'	439	417	7.34
6	A"	515	489	8.53

Atom	x (Å)	y (Å)
O1	-1.123	-0.464
N2	0.000	0.055
C3	1.174	0.368
H4	1.940	1.114

	O1	N2	C3	H4
O1		1.2371	2.4432	3.4453
N2	1.2371		1.2152	2.2100
C3	2.4432	1.2152		1.0690
H4	3.4453	2.2100	1.0690