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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	-168.205148
Energy at 298.15K
HF Energy	-167.648153
Nuclear repulsion energy	59.260059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3520	3438
2	Σ	2269	2216
3	Σ	1281	1251
4	Π	534	521
4	Π	534	521
5	Π	456i	446i
5	Π	457i	446i

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.205
N2	0.000	0.000	-0.015
C3	0.000	0.000	-1.208
H4	0.000	0.000	-2.282

	O1	N2	C3	H4
O1		1.2199	2.4126	3.4869
N2	1.2199		1.1927	2.2670
C3	2.4126	1.1927		1.0743
H4	3.4869	2.2670	1.0743

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

using model chemistry: MP4/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	-168.206912
Energy at 298.15K	-168.207707
HF Energy	-167.640594
Nuclear repulsion energy	59.118417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3440	3360
2	A'	2233	2181
3	A'	1269	1240
4	A'	625	611
5	A'	497	485
6	A"	549	536

Atom	x (Å)	y (Å)
O1	-1.127	-0.408
N2	0.000	0.049
C3	1.182	0.306
H4	1.929	1.087

	O1	N2	C3	H4
O1		1.2166	2.4170	3.4024
N2	1.2166		1.2093	2.1903
C3	2.4170	1.2093		1.0810
H4	3.4024	2.1903	1.0810