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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	-168.532805
Energy at 298.15K
HF Energy	-168.532805
Nuclear repulsion energy	60.501304

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	3524	3524	305.06	25.57	0.24	0.38
2	Σ	2374	2374	438.59	63.61	0.08	0.16
3	Σ	1321	1321	177.94	18.72	0.20	0.33
4	Π	572	572	1.85	0.25	0.75	0.86
4	Π	572	572	1.85	0.25	0.75	0.86
5	Π	342	342	71.04	3.63	0.75	0.86
5	Π	342	342	71.04	3.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.020
C3	0.000	0.000	-1.178
H4	0.000	0.000	-2.246

	O1	N2	C3	H4
O1		1.2013	2.3593	3.4270
N2	1.2013		1.1580	2.2257
C3	2.3593	1.1580		1.0677
H4	3.4270	2.2257	1.0677

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

using model chemistry: M06-2X/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	-168.532818
Energy at 298.15K	-168.533531
HF Energy	-168.532818
Nuclear repulsion energy	60.497059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3517	303.67
2	A'	2373	2373	443.30
3	A'	1324	1324	174.63
4	A'	579	579	2.13
5	A'	348	348	70.55
6	A"	577	577	5.67

Atom	x (Å)	y (Å)
O1	-0.028	-1.181
N2	0.000	0.020
C3	0.030	1.178
H4	0.049	2.245

	O1	N2	C3	H4
O1		1.2016	2.3595	3.4270
N2	1.2016		1.1579	2.2254
C3	2.3595	1.1579		1.0675
H4	3.4270	2.2254	1.0675

Number	Element	Mulliken
1	O	-0.624
2	N	0.364
3	C	0.438
4	H	-0.179

	x	y	z	Total
	0.000	0.000	-3.497	3.497
CHELPG
AIM
ESP

<r²>	34.512
(<r²>)^1/2	5.875

Number	Element	Mulliken
1	O	-0.624
2	N	0.364
3	C	0.439
4	H	-0.178