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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	-168.133758
Energy at 298.15K
HF Energy	-167.624441
Nuclear repulsion energy	59.630125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3521	3387
2	Σ	2297	2210
3	Σ	1261	1213
4	Π	542	521
4	Π	542	521
5	Π	286i	275i
5	Π	286i	276i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.200
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.196
H4	0.000	0.000	-2.264

	O1	N2	C3	H4
O1		1.2222	2.3961	3.4634
N2	1.2222		1.1739	2.2412
C3	2.3961	1.1739		1.0673
H4	3.4634	2.2412	1.0673

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

using model chemistry: CCSD(T)/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	-168.134236
Energy at 298.15K	-168.134897
HF Energy	-167.619571
Nuclear repulsion energy	59.601928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3475	3344
2	A'	2255	2170
3	A'	1271	1223
4	A'	536	516
5	A'	367	353
6	A"	539	519

Atom	x (Å)	y (Å)
O1	-0.898	-0.789
N2	0.000	0.035
C3	0.956	0.731
H4	1.446	1.682

	O1	N2	C3	H4
O1		1.2185	2.3976	3.4065
N2	1.2185		1.1829	2.1926
C3	2.3976	1.1829		1.0700
H4	3.4065	2.1926	1.0700