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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	-168.146333
Energy at 298.15K
HF Energy	-167.624567
Nuclear repulsion energy	59.640856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3522	3522
2	Σ	2300	2300
3	Σ	1255	1255
4	Π	546	546
4	Π	546	546
5	Π	249i	249i
5	Π	249i	249i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.200
N2	0.000	0.000	-0.023
C3	0.000	0.000	-1.196
H4	0.000	0.000	-2.263

	O1	N2	C3	H4
O1		1.2223	2.3956	3.4626
N2	1.2223		1.1733	2.2403
C3	2.3956	1.1733		1.0670
H4	3.4626	2.2403	1.0670

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

using model chemistry: QCISD(T)=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	-168.146691
Energy at 298.15K	-168.147330
HF Energy	-167.620076
Nuclear repulsion energy	59.613008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3480	3480
2	A'	2261	2261
3	A'	1264	1264
4	A'	539	539
5	A'	344	344
6	A"	543	543

Atom	x (Å)	y (Å)
O1	-0.859	-0.832
N2	0.000	0.033
C3	0.916	0.779
H4	1.373	1.746

	O1	N2	C3	H4
O1		1.2190	2.3972	3.4101
N2	1.2190		1.1816	2.1955
C3	2.3972	1.1816		1.0696
H4	3.4101	2.1955	1.0696