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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	-168.229445
Energy at 298.15K
HF Energy	-167.685072
Nuclear repulsion energy	60.110672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3520	3388
2	Σ	2275	2189
3	Σ	1248	1201
4	Π	505	486
4	Π	505	486
5	Π	258i	249i
5	Π	258i	249i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.190
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.187
H4	0.000	0.000	-2.248

	O1	N2	C3	H4
O1		1.2108	2.3766	3.4382
N2	1.2108		1.1659	2.2274
C3	2.3766	1.1659		1.0615
H4	3.4382	2.2274	1.0615

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

using model chemistry: CCSD(T)/TZVP

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	-168.229766
Energy at 298.15K	-168.230362
HF Energy	-167.681119
Nuclear repulsion energy	60.096298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3482	3351
2	A'	2239	2155
3	A'	1259	1212
4	A'	516	496
5	A'	330	317
6	A"	509	490

Atom	x (Å)	y (Å)
O1	-0.924	-0.744
N2	0.000	0.034
C3	0.975	0.687
H4	1.540	1.589

	O1	N2	C3	H4
O1		1.2075	2.3772	3.3922
N2	1.2075		1.1733	2.1879
C3	2.3772	1.1733		1.0638
H4	3.3922	2.1879	1.0638