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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	-165.622208
Energy at 298.15K
HF Energy	-165.374995
Nuclear repulsion energy	57.537333

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	3754	3337	306.68	43.79	0.28	0.44
2	Σ	2277	2024	188.41	4.03	0.46	0.63
3	Σ	1284	1142	6.11	23.74	0.28	0.44
4	Π	477	424	1.59	0.05	0.75	0.86
4	Π	477	424	1.59	0.05	0.75	0.86
5	Π	701i	624i	63.02	0.75	0.75	0.86
5	Π	701i	624i	63.02	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.241
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.249
H4	0.000	0.000	-2.324

	O1	N2	C3	H4
O1		1.2572	2.4906	3.5650
N2	1.2572		1.2334	2.3077
C3	2.4906	1.2334		1.0744
H4	3.5650	2.3077	1.0744

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

using model chemistry: MP2=FULL/STO-3G

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	-165.627542
Energy at 298.15K	-165.628429
HF Energy	-165.372819
Nuclear repulsion energy	57.454527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3661	3255	147.29
2	A'	2498	2220	99.27
3	A'	1344	1195	24.63
4	A'	946	841	1.92
5	A'	442	393	1.06
6	A"	672	597	0.02

Atom	x (Å)	y (Å)
O1	-1.199	-0.287
N2	0.000	0.097
C3	1.243	0.142
H4	2.128	0.768

	O1	N2	C3	H4
O1		1.2587	2.4793	3.4899
N2	1.2587		1.2442	2.2312
C3	2.4793	1.2442		1.0840
H4	3.4899	2.2312	1.0840