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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-138.252509
Energy at 298.15K	-138.252394
HF Energy	-138.252509
Nuclear repulsion energy	27.172698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2763	2626	209.22
2	A'	1469	1396	16.48
3	A'	1273	1210	155.84

Atom	x (Å)	y (Å)
H1	-1.039	0.951
C2	0.069	0.721
F3	0.069	-0.586

	H1	C2	F3
H1		1.1321	1.8955
C2	1.1321		1.3075
F3	1.8955	1.3075

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (¹A^')

State 2 (³A^")

	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	-138.240483
Energy at 298.15K	-138.240348
HF Energy	-138.240483
Nuclear repulsion energy	26.950785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3171	3013	10.32	87.08	0.25	0.40
2	A'	1328	1262	92.96	4.31	0.25	0.40
3	A'	1134	1078	25.48	9.83	0.75	0.85

Number	Element	Mulliken
1	H	0.121
2	C	0.054
3	F	-0.175

	x	y	z	Total
	-1.323	-0.323	0.000	1.362
CHELPG
AIM
ESP

	x	y	z
x	1.968	-0.367	0.000
y	-0.367	1.753	0.000
z	0.000	0.000	1.302

<r²>	15.311
(<r²>)^1/2	3.913

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBE1PBE/6-31G*

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")