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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	-168.387997
Energy at 298.15K
HF Energy	-167.696791
Nuclear repulsion energy	60.361717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3506	3506
2	Σ	2281	2281
3	Σ	1257	1257
4	Π	562	562
4	Π	562	562
5	Π	114i	114i
5	Π	123i	123i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.185
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.182
H4	0.000	0.000	-2.238

	O1	N2	C3	H4
O1		1.2055	2.3670	3.4228
N2	1.2055		1.1615	2.2173
C3	2.3670	1.1615		1.0557
H4	3.4228	2.2173	1.0557

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

using model chemistry: QCISD(T)=FULL/aug-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	-168.388016
Energy at 298.15K	-168.388501
HF Energy	-167.696057
Nuclear repulsion energy	60.359937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3500	3500
2	A'	2274	2274
3	A'	1259	1259
4	A'	559	559
5	A'	194	194
6	A"	560	560

Atom	x (Å)	y (Å)
O1	-0.499	-1.074
N2	0.000	0.023
C3	0.527	1.060
H4	0.826	2.072

	O1	N2	C3	H4
O1		1.2049	2.3672	3.4139
N2	1.2049		1.1629	2.2098
C3	2.3672	1.1629		1.0562
H4	3.4139	2.2098	1.0562