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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	-168.282997
Energy at 298.15K
HF Energy	-167.685284
Nuclear repulsion energy	60.148702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3520	3366
2	Σ	2278	2178
3	Σ	1251	1195
4	Π	508	486
4	Π	508	486
5	Π	231i	220i
5	Π	231i	220i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.189
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.186
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.2100	2.3751	3.4361
N2	1.2100		1.1651	2.2261
C3	2.3751	1.1651		1.0610
H4	3.4361	2.2261	1.0610

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

using model chemistry: CCSD(T)=FULL/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	-168.283229
Energy at 298.15K	-168.283797
HF Energy	-167.681854
Nuclear repulsion energy	60.137004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3488	3334
2	A'	2247	2148
3	A'	1260	1205
4	A'	517	494
5	A'	304	290
6	A"	511	489

Atom	x (Å)	y (Å)
O1	-0.888	-0.786
N2	0.000	0.032
C3	0.937	0.735
H4	1.479	1.650

	O1	N2	C3	H4
O1		1.2072	2.3756	3.3959
N2	1.2072		1.1715	2.1916
C3	2.3756	1.1715		1.0629
H4	3.3959	2.1916	1.0629