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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	-168.155270
Energy at 298.15K
HF Energy	-167.639810
Nuclear repulsion energy	59.851901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3505	3505
2	Σ	2273	2273
3	Σ	1288	1288
4	Π	554	554
4	Π	554	554
5	Π	320i	320i
5	Π	320i	320i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.192
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.194
H4	0.000	0.000	-2.269

	O1	N2	C3	H4
O1		1.2071	2.3867	3.4616
N2	1.2071		1.1796	2.2545
C3	2.3867	1.1796		1.0748
H4	3.4616	2.2545	1.0748

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

using model chemistry: QCISD(TQ)/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	-168.156317
Energy at 298.15K	-168.157069
HF Energy	-167.633220
Nuclear repulsion energy	59.813641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3430	3430
2	A'	2214	2214
3	A'	1307	1307
4	A'	545	545
5	A'	433	433
6	A"	549	549

Atom	x (Å)	y (Å)
O1	-1.066	-0.518
N2	0.000	0.035
C3	1.127	0.433
H4	1.767	1.304

	O1	N2	C3	H4
O1		1.2005	2.3896	3.3676
N2	1.2005		1.1948	2.1752
C3	2.3896	1.1948		1.0809
H4	3.3676	2.1752	1.0809