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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	-138.412908
Energy at 298.15K	-138.412784
HF Energy	-138.412908
Nuclear repulsion energy	26.832396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2783	2679	190.95
2	A'	1442	1388	31.66
3	A'	1169	1125	187.89

Atom	x (Å)	y (Å)
H1	-1.032	0.955
C2	0.069	0.726
F3	0.069	-0.590

	H1	C2	F3
H1		1.1247	1.8971
C2	1.1247		1.3163
F3	1.8971	1.3163

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: TPSSh/6-31+G**

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	-138.400393
Energy at 298.15K	-138.400250
HF Energy	-138.400393
Nuclear repulsion energy	26.675034

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'	3133	3015	8.31	98.01	0.25	0.40
2	A'	1243	1197	118.22	5.39	0.56	0.72
3	A'	1113	1071	30.05	7.10	0.74	0.85

Number	Element	Mulliken
1	H	0.102
2	C	0.042
3	F	-0.144

	x	y	z	Total
	-1.573	-0.153	0.000	1.580
CHELPG
AIM
ESP

	x	y	z
x	2.324	-0.221	0.000
y	-0.221	2.350	0.000
z	0.000	0.000	1.665

<r²>	15.843
(<r²>)^1/2	3.980

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: TPSSh/6-31+G**

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")