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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	-167.059868
Energy at 298.15K
HF Energy	-166.667966
Nuclear repulsion energy	58.135344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3486	3412
2	Σ	2083	2039
3	Σ	1160	1136
4	Π	510	500
4	Π	510	500
5	Π	173i	169i
5	Π	173i	169i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.233
N2	0.000	0.000	-0.028
C3	0.000	0.000	-1.229
H4	0.000	0.000	-2.294

	O1	N2	C3	H4
O1		1.2608	2.4621	3.5274
N2	1.2608		1.2013	2.2666
C3	2.4621	1.2013		1.0652
H4	3.5274	2.2666	1.0652

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

using model chemistry: MP4=FULL/3-21G

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	-167.060171
Energy at 298.15K	-167.060817
HF Energy	-166.659892
Nuclear repulsion energy	58.029499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3428	3355
2	A'	2070	2026
3	A'	1158	1133
4	A'	516	505
5	A'	385	376
6	A"	517	506

Atom	x (Å)	y (Å)
O1	-0.892	-0.848
N2	0.000	0.041
C3	0.952	0.791
H4	1.426	1.749

	O1	N2	C3	H4
O1		1.2590	2.4666	3.4805
N2	1.2590		1.2117	2.2249
C3	2.4666	1.2117		1.0689
H4	3.4805	2.2249	1.0689