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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	-168.150826
Energy at 298.15K
HF Energy	-167.633808
Nuclear repulsion energy	59.638063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3538	3538
2	Σ	2268	2268
3	Σ	1242	1242
4	Π	534	534
4	Π	534	534
5	Π	255i	255i
5	Π	255i	255i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.201
N2	0.000	0.000	-0.025
C3	0.000	0.000	-1.196
H4	0.000	0.000	-2.258

	O1	N2	C3	H4
O1		1.2253	2.3961	3.4587
N2	1.2253		1.1709	2.2334
C3	2.3961	1.1709		1.0626
H4	3.4587	2.2334	1.0626

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

using model chemistry: QCISD(TQ)/6-31+G**

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	-168.151082
Energy at 298.15K	-168.151666
HF Energy	-167.630212
Nuclear repulsion energy	59.642235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3512	3512
2	A'	2236	2236
3	A'	1259	1259
4	A'	528	528
5	A'	304	304
6	A"	529	529

Atom	x (Å)	y (Å)
O1	-0.776	-0.911
N2	0.000	0.032
C3	0.830	0.867
H4	1.231	1.854

	O1	N2	C3	H4
O1		1.2214	2.3964	3.4160
N2	1.2214		1.1776	2.1981
C3	2.3964	1.1776		1.0643
H4	3.4160	2.1981	1.0643