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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	-168.548349
Energy at 298.15K
HF Energy	-168.548349
Nuclear repulsion energy	60.410145

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	3468	3420	225.36	30.34	0.25	0.40
2	Σ	2285	2253	361.52	26.45	0.07	0.13
3	Σ	1282	1264	92.86	23.02	0.27	0.42
4	Π	551	543	2.61	0.28	0.75	0.86
4	Π	551	543	2.61	0.28	0.75	0.86
5	Π	233i	230i	79.08	4.02	0.75	0.86
5	Π	233i	230i	79.08	4.02	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.182
N2	0.000	0.000	-0.016
C3	0.000	0.000	-1.183
H4	0.000	0.000	-2.245

	O1	N2	C3	H4
O1		1.1984	2.3648	3.4269
N2	1.1984		1.1664	2.2285
C3	2.3648	1.1664		1.0621
H4	3.4269	2.2285	1.0621

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

using model chemistry: B97D3/cc-pVTZ

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	-168.548614
Energy at 298.15K	-168.549251
HF Energy	-168.548614
Nuclear repulsion energy	60.387395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3372	167.76
2	A'	2254	2223	378.01
3	A'	1287	1269	75.06
4	A'	549	541	4.17
5	A'	316	312	137.71
6	A"	549	542	2.89

Atom	x (Å)	y (Å)
O1	-0.905	0.755
N2	0.000	-0.027
C3	0.957	-0.705
H4	1.500	-1.621

	O1	N2	C3	H4
O1		1.1959	2.3661	3.3812
N2	1.1959		1.1729	2.1894
C3	2.3661	1.1729		1.0654
H4	3.3812	2.1894	1.0654

Number	Element	Mulliken
1	O	-0.246
2	N	0.287
3	C	-0.191
4	H	0.150

	x	y	z	Total
	0.000	0.000	-2.781	2.781
CHELPG
AIM
ESP

<r²>	34.419
(<r²>)^1/2	5.867

Number	Element	Mulliken
1	O	-0.233
2	N	0.269
3	C	-0.193
4	H	0.158