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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-168.573556
Energy at 298.15K
HF Energy	-168.573556
Nuclear repulsion energy	60.853178

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	3510	3355	288.12	25.52	0.23	0.37
2	Σ	2367	2262	455.31	73.87	0.07	0.14
3	Σ	1310	1252	189.17	18.05	0.20	0.33
4	Π	591	565	0.73	0.36	0.75	0.86
4	Π	591	565	0.73	0.36	0.75	0.86
5	Π	394	377	69.53	4.03	0.75	0.86
5	Π	394	377	69.53	4.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.175
N2	0.000	0.000	-0.022
C3	0.000	0.000	-1.170
H4	0.000	0.000	-2.231

	O1	N2	C3	H4
O1		1.1969	2.3454	3.4061
N2	1.1969		1.1485	2.2091
C3	2.3454	1.1485		1.0607
H4	3.4061	2.2091	1.0607

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

using model chemistry: M06-2X/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	-168.573554
Energy at 298.15K	-168.574344
HF Energy	-168.573554
Nuclear repulsion energy	60.859153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3509	3353	292.34
2	A'	2368	2264	455.35
3	A'	1312	1254	186.69
4	A'	595	568	0.99
5	A'	407	389	68.95
6	A"	590	564	0.16

Atom	x (Å)	y (Å)
O1	0.000	-1.175
N2	0.000	0.022
C3	-0.001	1.170
H4	0.006	2.230

	O1	N2	C3	H4
O1		1.1970	2.3452	3.4056
N2	1.1970		1.1482	2.2087
C3	2.3452	1.1482		1.0605
H4	3.4056	2.2087	1.0605

Number	Element	Mulliken
1	O	-0.673
2	N	0.493
3	C	-0.455
4	H	0.635

	x	y	z	Total
	0.000	0.000	-3.532	3.532
CHELPG
AIM
ESP

<r²>	34.195
(<r²>)^1/2	5.848

Number	Element	Mulliken
1	O	-0.673
2	N	0.493
3	C	-0.454
4	H	0.634