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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	-168.212846
Energy at 298.15K
HF Energy	-167.648528
Nuclear repulsion energy	59.310531

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3482	3395
2	Σ	2207	2153
3	Σ	1256	1225
4	Π	506	493
4	Π	506	493
5	Π	390i	381i
5	Π	390i	381i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.204
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.207
H4	0.000	0.000	-2.280

	O1	N2	C3	H4
O1		1.2188	2.4105	3.4840
N2	1.2188		1.1917	2.2652
C3	2.4105	1.1917		1.0735
H4	3.4840	2.2652	1.0735

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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	-168.214413
Energy at 298.15K	-168.215201
HF Energy	-167.641256
Nuclear repulsion energy	59.173671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3405	3321
2	A'	2174	2120
3	A'	1247	1216
4	A'	578	564
5	A'	469	457
6	A"	526	513

Atom	x (Å)	y (Å)
O1	-1.121	-0.422
N2	0.000	0.047
C3	1.176	0.323
H4	1.917	1.108

	O1	N2	C3	H4
O1		1.2157	2.4150	3.4020
N2	1.2157		1.2076	2.1911
C3	2.4150	1.2076		1.0800
H4	3.4020	2.1911	1.0800