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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	-166.286803
Energy at 298.15K
HF Energy	-166.286803
Nuclear repulsion energy	58.159012

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	3756	3756	366.93	30.47	0.27	0.43
2	Σ	2506	2506	66.55	10.04	0.24	0.39
3	Σ	1253	1253	33.30	13.08	0.27	0.43
4	Π	508	508	4.07	0.44	0.75	0.86
4	Π	508	508	4.07	0.44	0.75	0.86
5	Π	163	163	56.25	0.63	0.75	0.86
5	Π	163	163	56.25	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.236
N2	0.000	0.000	-0.036
C3	0.000	0.000	-1.223
H4	0.000	0.000	-2.296

	O1	N2	C3	H4
O1		1.2713	2.4584	3.5318
N2	1.2713		1.1872	2.2606
C3	2.4584	1.1872		1.0734
H4	3.5318	2.2606	1.0734

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

using model chemistry: M06-2X/STO-3G

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	-166.286815
Energy at 298.15K	-166.287080
HF Energy	-166.286815
Nuclear repulsion energy	58.153037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3754	361.36
2	A'	2500	2500	67.66
3	A'	1251	1251	33.06
4	A'	514	514	5.17
5	A'	172	172	60.01
6	A"	515	515	2.64

Atom	x (Å)	y (Å)
O1	-0.331	-1.190
N2	0.000	0.037
C3	0.350	1.172
H4	0.545	2.228

	O1	N2	C3	H4
O1		1.2712	2.4585	3.5289
N2	1.2712		1.1877	2.2579
C3	2.4585	1.1877		1.0741
H4	3.5289	2.2579	1.0741

Number	Element	Mulliken
1	O	-0.137
2	N	-0.015
3	C	-0.008
4	H	0.159

	x	y	z	Total
	0.000	0.000	-2.495	2.495
CHELPG
AIM
ESP

<r²>	35.373
(<r²>)^1/2	5.948

Number	Element	Mulliken
1	O	-0.136
2	N	-0.015
3	C	-0.008
4	H	0.159