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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	-168.570148
Energy at 298.15K
HF Energy	-168.570148
Nuclear repulsion energy	60.876345

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	3519	3361	281.19	21.40	0.25	0.41
2	Σ	2373	2266	435.81	54.36	0.12	0.21
3	Σ	1319	1260	174.75	15.55	0.28	0.44
4	Π	595	568	0.27	0.58	0.75	0.86
4	Π	595	568	0.27	0.58	0.75	0.86
5	Π	379	362	77.10	3.76	0.75	0.86
5	Π	379	362	77.10	3.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.174
N2	0.000	0.000	-0.021
C3	0.000	0.000	-1.170
H4	0.000	0.000	-2.230

	O1	N2	C3	H4
O1		1.1951	2.3447	3.4050
N2	1.1951		1.1496	2.2099
C3	2.3447	1.1496		1.0602
H4	3.4050	2.2099	1.0602

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

using model chemistry: M06-2X/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	-168.570145
Energy at 298.15K	-168.570927
HF Energy	-168.570145
Nuclear repulsion energy	60.874472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3361	284.09
2	A'	2372	2266	437.75
3	A'	1320	1261	173.32
4	A'	598	572	0.44
5	A'	392	374	76.16
6	A"	598	571	1.38

Atom	x (Å)	y (Å)
O1	-0.001	-1.175
N2	0.000	0.021
C3	0.001	1.170
H4	0.002	2.230

	O1	N2	C3	H4
O1		1.1952	2.3448	3.4048
N2	1.1952		1.1496	2.2096
C3	2.3448	1.1496		1.0600
H4	3.4048	2.2096	1.0600

Number	Element	Mulliken
1	O	-0.313
2	N	0.330
3	C	-0.182
4	H	0.165

	x	y	z	Total
	0.000	0.000	-3.424	3.424
CHELPG
AIM
ESP

<r²>	34.090
(<r²>)^1/2	5.839

Number	Element	Mulliken
1	O	-0.314
2	N	0.330
3	C	-0.182
4	H	0.165