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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	-168.545965
Energy at 298.15K
HF Energy	-168.545965
Nuclear repulsion energy	58.736472

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	3541	3404	229.40	31.51	0.18	0.30
2	Σ	2247	2160	232.16	31.73	0.19	0.32
3	Σ	1155	1111	92.46	15.57	0.28	0.44
4	Π	504	485	7.63	0.28	0.75	0.86
4	Π	504	485	7.63	0.28	0.75	0.86
5	Π	345	331	113.32	10.72	0.75	0.86
5	Π	345	331	113.32	10.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.222
N2	0.000	0.000	-0.033
C3	0.000	0.000	-1.212
H4	0.000	0.000	-2.275

	O1	N2	C3	H4
O1		1.2556	2.4345	3.4977
N2	1.2556		1.1789	2.2421
C3	2.4345	1.1789		1.0632
H4	3.4977	2.2421	1.0632

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

using model chemistry: B3LYP/SDD

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	-168.545966
Energy at 298.15K	-168.546430
HF Energy	-168.545966
Nuclear repulsion energy	58.729184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3403	229.40
2	A'	2246	2160	231.82
3	A'	1154	1110	92.52
4	A'	505	485	7.71
5	A'	346	332	113.21
6	A"	372	358	78.03

Atom	x (Å)	y (Å)
O1	-0.007	-1.223
N2	0.000	0.033
C3	0.007	1.212
H4	0.014	2.275

	O1	N2	C3	H4
O1		1.2558	2.4348	3.4981
N2	1.2558		1.1790	2.2423
C3	2.4348	1.1790		1.0633
H4	3.4981	2.2423	1.0633

Number	Element	Mulliken
1	O	-0.258
2	N	0.205
3	C	-0.264
4	H	0.317

	x	y	z	Total
	0.000	0.000	-3.658	3.658
CHELPG
AIM
ESP

<r²>	35.983
(<r²>)^1/2	5.999

Number	Element	Mulliken
1	O	-0.258
2	N	0.205
3	C	-0.264
4	H	0.317