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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	-167.054922
Energy at 298.15K
HF Energy	-166.667966
Nuclear repulsion energy	58.131045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3486	3381
2	Σ	2083	2020
3	Σ	1160	1125
4	Π	510	495
4	Π	510	495
5	Π	167i	162i
5	Π	168i	163i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.233
N2	0.000	0.000	-0.028
C3	0.000	0.000	-1.229
H4	0.000	0.000	-2.295

	O1	N2	C3	H4
O1		1.2610	2.4623	3.5276
N2	1.2610		1.2013	2.2666
C3	2.4623	1.2013		1.0653
H4	3.5276	2.2666	1.0653

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

using model chemistry: MP4/3-21G

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	-167.055214
Energy at 298.15K	-167.055856
HF Energy	-166.659916
Nuclear repulsion energy	58.025540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3428	3324
2	A'	2069	2007
3	A'	1158	1123
4	A'	515	500
5	A'	381	370
6	A"	516	501

Atom	x (Å)	y (Å)
O1	-0.892	-0.848
N2	0.000	0.041
C3	0.951	0.791
H4	1.426	1.749

	O1	N2	C3	H4
O1		1.2592	2.4667	3.4811
N2	1.2592		1.2117	2.2252
C3	2.4667	1.2117		1.0689
H4	3.4811	2.2252	1.0689