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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	-168.547817
Energy at 298.15K
HF Energy	-168.547817
Nuclear repulsion energy	60.807695

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	3528	3528	284.72	20.42	0.25	0.40
2	Σ	2381	2381	409.05	39.94	0.15	0.26
3	Σ	1331	1331	167.23	15.88	0.30	0.47
4	Π	595	595	0.00	0.81	0.75	0.86
4	Π	595	595	0.00	0.81	0.75	0.86
5	Π	399	399	87.48	4.03	0.75	0.86
5	Π	399	399	87.48	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	-0.019
C3	0.000	0.000	-1.172
H4	0.000	0.000	-2.234

	O1	N2	C3	H4
O1		1.1946	2.3477	3.4089
N2	1.1946		1.1531	2.2143
C3	2.3477	1.1531		1.0612
H4	3.4089	2.2143	1.0612

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

using model chemistry: M06-2X/6-311G**

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	-168.547820
Energy at 298.15K	-168.548623
HF Energy	-168.547820
Nuclear repulsion energy	60.811703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3534	287.77
2	A'	2381	2381	409.93
3	A'	1332	1332	165.89
4	A'	599	599	0.03
5	A'	414	414	86.82
6	A"	597	597	1.31

Atom	x (Å)	y (Å)
O1	-0.012	-1.175
N2	0.000	0.019
C3	0.012	1.172
H4	0.020	2.233

	O1	N2	C3	H4
O1		1.1946	2.3475	3.4086
N2	1.1946		1.1529	2.2139
C3	2.3475	1.1529		1.0611
H4	3.4086	2.2139	1.0611

Number	Element	Mulliken
1	O	-0.375
2	N	0.086
3	C	0.070
4	H	0.218

	x	y	z	Total
	0.000	0.000	-3.396	3.396
CHELPG
AIM
ESP

<r²>	34.155
(<r²>)^1/2	5.844

Number	Element	Mulliken
1	O	-0.375
2	N	0.086
3	C	0.071
4	H	0.217