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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	-168.345316
Energy at 298.15K
HF Energy	-168.345316
Nuclear repulsion energy	58.899977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3497	3449	209.13	36.35	0.22	0.36
2	Σ	2233	2202	186.46	17.82	0.14	0.25
3	Σ	1192	1176	63.90	17.19	0.31	0.48
4	Π	500	493	3.35	0.51	0.75	0.86
4	Π	500	493	3.35	0.51	0.75	0.86
5	Π	193	190	109.96	3.55	0.75	0.86
5	Π	193	190	109.96	3.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.216
N2	0.000	0.000	-0.027
C3	0.000	0.000	-1.211
H4	0.000	0.000	-2.279

	O1	N2	C3	H4
O1		1.2431	2.4274	3.4949
N2	1.2431		1.1843	2.2518
C3	2.4274	1.1843		1.0675
H4	3.4949	2.2518	1.0675

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

using model chemistry: PBEPBE/6-31G

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	-168.345317
Energy at 298.15K	-168.345571
HF Energy	-168.345317
Nuclear repulsion energy	58.899320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3499	3450	209.03
2	Σ	2234	2203	186.30
3	Σ	1192	1175	63.97
4	Π	500	493	3.35
4	Π	500	493	3.35
5	Π	193	190	109.93
5	Π	193	190	109.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	-1.216
N2	0.000	0.000	0.027
C3	0.000	0.000	1.211
H4	0.000	0.000	2.279

	O1	N2	C3	H4
O1		1.2432	2.4274	3.4950
N2	1.2432		1.1842	2.2518
C3	2.4274	1.1842		1.0676
H4	3.4950	2.2518	1.0676

Number	Element	Mulliken
1	O	-0.335
2	N	0.052
3	C	0.005
4	H	0.279

	x	y	z	Total
	0.000	0.000	-3.131	3.131
CHELPG
AIM
ESP

<r²>	35.711
(<r²>)^1/2	5.976

Number	Element	Mulliken
1	O	-0.335
2	N	0.052
3	C	0.005
4	H	0.279