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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	-168.193048
Energy at 298.15K
HF Energy	-167.651619
Nuclear repulsion energy	59.532618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3475	3345
2	Σ	2235	2151
3	Σ	1237	1191
4	Π	516	497
4	Π	516	497
5	Π	246i	237i
5	Π	246i	237i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.201
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.199
H4	0.000	0.000	-2.273

	O1	N2	C3	H4
O1		1.2204	2.3996	3.4739
N2	1.2204		1.1792	2.2536
C3	2.3996	1.1792		1.0743
H4	3.4739	2.2536	1.0743

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

using model chemistry: CCSD(T)/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	-168.193460
Energy at 298.15K	-168.194073
HF Energy	-167.646919
Nuclear repulsion energy	59.508818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3429	3300
2	A'	2192	2109
3	A'	1251	1204
4	A'	514	495
5	A'	339	326
6	A"	516	496

Atom	x (Å)	y (Å)
O1	-0.992	-0.667
N2	0.000	0.036
C3	1.047	0.600
H4	1.652	1.492

	O1	N2	C3	H4
O1		1.2157	2.4006	3.4138
N2	1.2157		1.1895	2.2025
C3	2.4006	1.1895		1.0782
H4	3.4138	2.2025	1.0782