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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	-168.322865
Energy at 298.15K
HF Energy	-167.692625
Nuclear repulsion energy	60.190669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3498	3318
2	Σ	2272	2155
3	Σ	1256	1191
4	Π	551	523
4	Π	551	523
5	Π	226i	214i
5	Π	227i	215i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.188
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.186
H4	0.000	0.000	-2.247

	O1	N2	C3	H4
O1		1.2070	2.3737	3.4344
N2	1.2070		1.1667	2.2274
C3	2.3737	1.1667		1.0607
H4	3.4344	2.2274	1.0607

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

using model chemistry: QCISD(T)/cc-pVTZ

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	-168.323106
Energy at 298.15K	-168.323731
HF Energy	-167.689134
Nuclear repulsion energy	60.176443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3463	3285
2	A'	2242	2127
3	A'	1264	1199
4	A'	547	519
5	A'	308	293
6	A"	550	522

Atom	x (Å)	y (Å)
O1	-0.860	-0.814
N2	0.000	0.029
C3	0.912	0.767
H4	1.405	1.709

	O1	N2	C3	H4
O1		1.2039	2.3748	3.3902
N2	1.2039		1.1735	2.1901
C3	2.3748	1.1735		1.0632
H4	3.3902	2.1901	1.0632