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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	-168.498908
Energy at 298.15K
HF Energy	-168.498908
Nuclear repulsion energy	58.618162

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	3482	3455	202.19	37.95	0.22	0.36
2	Σ	2197	2180	172.51	18.67	0.15	0.26
3	Σ	1148	1139	64.34	16.18	0.32	0.48
4	Π	490	486	3.51	0.50	0.75	0.86
4	Π	490	486	3.51	0.50	0.75	0.86
5	Π	160	159	104.35	3.25	0.75	0.86
5	Π	160	159	104.35	3.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.224
N2	0.000	0.000	-0.031
C3	0.000	0.000	-1.216
H4	0.000	0.000	-2.282

	O1	N2	C3	H4
O1		1.2544	2.4396	3.5062
N2	1.2544		1.1852	2.2519
C3	2.4396	1.1852		1.0667
H4	3.5062	2.2519	1.0667

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

using model chemistry: BLYP/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	-168.498909
Energy at 298.15K	-168.499222
HF Energy	-168.498909
Nuclear repulsion energy	58.617771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3456	202.18
2	A'	2197	2180	172.30
3	A'	1147	1139	64.44
4	A'	490	486	3.50
5	A'	160	159	104.33
6	A"	489	485	1.33

Atom	x (Å)	y (Å)
O1	-0.003	-1.224
N2	0.000	0.031
C3	0.004	1.216
H4	0.005	2.282

	O1	N2	C3	H4
O1		1.2545	2.4396	3.5062
N2	1.2545		1.1851	2.2518
C3	2.4396	1.1851		1.0667
H4	3.5062	2.2518	1.0667

Number	Element	Mulliken
1	O	-0.324
2	N	0.072
3	C	0.004
4	H	0.249

	x	y	z	Total
	0.000	0.000	-3.191	3.191
CHELPG
AIM
ESP

<r²>	35.937
(<r²>)^1/2	5.995

Number	Element	Mulliken
1	O	-0.324
2	N	0.072
3	C	0.004
4	H	0.249