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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	-168.137882
Energy at 298.15K
HF Energy	-167.640995
Nuclear repulsion energy	59.899282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3520	3377	248.75
2	Σ	2321	2227	297.83
3	Σ	1269	1218	107.20
4	Π	559	537	0.94
4	Π	559	537	0.94
5	Π	203i	194i	77.98
5	Π	203i	194i	77.98

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.193
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.191
H4	0.000	0.000	-2.266

	O1	N2	C3	H4
O1		1.2109	2.3841	3.4582
N2	1.2109		1.1732	2.2473
C3	2.3841	1.1732		1.0741
H4	3.4582	2.2473	1.0741

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

using model chemistry: QCISD/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	-168.138024
Energy at 298.15K	-168.138620
HF Energy	-167.638741
Nuclear repulsion energy	59.895500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3493	3351	204.69
2	A'	2298	2205	315.09
3	A'	1277	1225	92.86
4	A'	558	535	2.97
5	A'	276	265	130.82
6	A"	558	535	1.16

Atom	x (Å)	y (Å)
O1	-0.832	-0.851
N2	0.000	0.026
C3	0.878	0.811
H4	1.387	1.759

	O1	N2	C3	H4
O1		1.2085	2.3845	3.4259
N2	1.2085		1.1780	2.2202
C3	2.3845	1.1780		1.0763
H4	3.4259	2.2202	1.0763