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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	-168.544988
Energy at 298.15K
HF Energy	-168.544988
Nuclear repulsion energy	60.793712

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	258.93	20.01	0.27	0.42
2	Σ	2381	2381	402.01	39.50	0.14	0.25
3	Σ	1330	1330	167.49	15.69	0.31	0.47
4	Π	596	596	0.00	0.78	0.75	0.86
4	Π	596	596	0.00	0.78	0.75	0.86
5	Π	368	368	92.98	4.61	0.75	0.86
5	Π	368	368	92.98	4.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.176
N2	0.000	0.000	-0.019
C3	0.000	0.000	-1.172
H4	0.000	0.000	-2.235

	O1	N2	C3	H4
O1		1.1949	2.3480	3.4107
N2	1.1949		1.1531	2.2158
C3	2.3480	1.1531		1.0627
H4	3.4107	2.2158	1.0627

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	-168.544991
Energy at 298.15K	-168.545733
HF Energy	-168.544991
Nuclear repulsion energy	60.794320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3528	263.92
2	A'	2381	2381	401.82
3	A'	1330	1330	166.24
4	A'	601	601	0.02
5	A'	383	383	92.36
6	A"	555	555	23.86

Atom	x (Å)	y (Å)
O1	-0.006	-1.176
N2	0.000	0.019
C3	0.007	1.172
H4	0.012	2.235

	O1	N2	C3	H4
O1		1.1951	2.3480	3.4104
N2	1.1951		1.1529	2.2154
C3	2.3480	1.1529		1.0625
H4	3.4104	2.2154	1.0625

Number	Element	Mulliken
1	O	-0.374
2	N	0.092
3	C	-0.056
4	H	0.338

	x	y	z	Total
	0.000	0.000	-3.428	3.428
CHELPG
AIM
ESP

<r²>	34.165
(<r²>)^1/2	5.845

Number	Element	Mulliken
1	O	-0.374
2	N	0.092
3	C	-0.056
4	H	0.338