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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	-168.186859
Energy at 298.15K
HF Energy	-167.663517
Nuclear repulsion energy	60.183328

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	3524	3349	260.39	30.54	0.27	0.43
2	Σ	2275	2162	488.41	3.54	0.00	0.00
3	Σ	1331	1265	49.71	34.90	0.29	0.44
4	Π	564	536	1.47	0.02	0.75	0.86
4	Π	564	536	1.47	0.02	0.75	0.86
5	Π	378i	359i	102.03	5.47	0.75	0.86
5	Π	378i	359i	102.03	5.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.184
N2	0.000	0.000	-0.009
C3	0.000	0.000	-1.192
H4	0.000	0.000	-2.255

	O1	N2	C3	H4
O1		1.1928	2.3763	3.4385
N2	1.1928		1.1835	2.2457
C3	2.3763	1.1835		1.0622
H4	3.4385	2.2457	1.0622

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

using model chemistry: MP2/6-311G*

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	-168.188072
Energy at 298.15K	-168.188937
HF Energy	-167.658131
Nuclear repulsion energy	60.102286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3466	3294	162.78
2	A'	2271	2158	436.38
3	A'	1329	1263	29.52
4	A'	585	556	95.69
5	A'	515	490	45.38
6	A"	583	554	2.28

Atom	x (Å)	y (Å)
O1	-1.119	-0.371
N2	0.000	0.032
C3	1.168	0.288
H4	1.949	1.013

	O1	N2	C3	H4
O1		1.1899	2.3801	3.3666
N2	1.1899		1.1953	2.1823
C3	2.3801	1.1953		1.0664
H4	3.3666	2.1823	1.0664