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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	-168.400713
Energy at 298.15K
HF Energy	-168.400713
Nuclear repulsion energy	60.493088

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	3564	3389	246.69	25.63	0.23	0.38
2	Σ	2407	2289	326.93	23.08	0.18	0.31
3	Σ	1351	1284	112.26	18.51	0.28	0.43
4	Π	585	556	0.09	0.90	0.75	0.86
4	Π	585	556	0.09	0.90	0.75	0.86
5	Π	258	246	92.87	2.34	0.75	0.86
5	Π	258	246	92.87	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.181
N2	0.000	0.000	-0.018
C3	0.000	0.000	-1.180
H4	0.000	0.000	-2.243

	O1	N2	C3	H4
O1		1.1994	2.3606	3.4242
N2	1.1994		1.1612	2.2248
C3	2.3606	1.1612		1.0636
H4	3.4242	2.2248	1.0636

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

using model chemistry: HSEh1PBE/6-31G*

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	-168.400715
Energy at 298.15K	-168.401298
HF Energy	-168.400715
Nuclear repulsion energy	60.495521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3389	246.57
2	A'	2407	2289	327.28
3	A'	1351	1285	112.15
4	A'	585	556	0.10
5	A'	260	247	92.89
6	A"	556	529	13.08

Atom	x (Å)	y (Å)
O1	-0.003	-1.181
N2	0.000	0.018
C3	0.004	1.180
H4	0.006	2.243

	O1	N2	C3	H4
O1		1.1993	2.3605	3.4242
N2	1.1993		1.1612	2.2250
C3	2.3605	1.1612		1.0637
H4	3.4242	2.2250	1.0637

Number	Element	Mulliken
1	O	-0.472
2	N	0.196
3	C	-0.018
4	H	0.295

	x	y	z	Total
	0.000	0.000	-3.140	3.140
CHELPG
AIM
ESP

<r²>	34.179
(<r²>)^1/2	5.846

Number	Element	Mulliken
1	O	-0.472
2	N	0.196
3	C	-0.019
4	H	0.295