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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	-168.156519
Energy at 298.15K
HF Energy	-167.621645
Nuclear repulsion energy	59.433949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3522	3387
2	Σ	2277	2189
3	Σ	1284	1235
4	Π	540	520
4	Π	540	520
5	Π	425i	409i
5	Π	425i	409i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.202
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.204
H4	0.000	0.000	-2.270

	O1	N2	C3	H4
O1		1.2201	2.4056	3.4722
N2	1.2201		1.1856	2.2522
C3	2.4056	1.1856		1.0666
H4	3.4722	2.2522	1.0666

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

using model chemistry: MP4=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	-168.158292
Energy at 298.15K	-168.159127
HF Energy	-167.613837
Nuclear repulsion energy	59.293748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3445	3312
2	A'	2242	2156
3	A'	1272	1224
4	A'	609	585
5	A'	500	481
6	A"	552	531

Atom	x (Å)	y (Å)
O1	-1.068	-0.541
N2	0.000	0.044
C3	1.129	0.452
H4	1.771	1.311

	O1	N2	C3	H4
O1		1.2177	2.4112	3.3897
N2	1.2177		1.2006	2.1776
C3	2.4112	1.2006		1.0720
H4	3.3897	2.1776	1.0720