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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	-168.202186
Energy at 298.15K
HF Energy	-167.651678
Nuclear repulsion energy	59.529244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3482	3377
2	Σ	2237	2170
3	Σ	1231	1194
4	Π	516	500
4	Π	516	500
5	Π	227i	220i
5	Π	227i	220i

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		1.2209	2.3998	3.4734
N2	1.2209		1.1789	2.2525
C3	2.3998	1.1789		1.0737
H4	3.4734	2.2525	1.0737

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

using model chemistry: QCISD(T)=FULL/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	-168.202512
Energy at 298.15K	-168.203094
HF Energy	-167.647342
Nuclear repulsion energy	59.505491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3437	3334
2	A'	2195	2130
3	A'	1243	1206
4	A'	513	498
5	A'	315	305
6	A"	515	500

Atom	x (Å)	y (Å)
O1	-0.970	-0.700
N2	0.000	0.034
C3	1.024	0.637
H4	1.613	1.539

	O1	N2	C3	H4
O1		1.2167	2.4008	3.4182
N2	1.2167		1.1883	2.2057
C3	2.4008	1.1883		1.0772
H4	3.4182	2.2057	1.0772