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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	-138.309569
Energy at 298.15K	-138.309443
HF Energy	-138.309569
Nuclear repulsion energy	26.967286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2639	2618	192.29
2	A'	1394	1383	24.10
3	A'	1162	1152	151.74

Atom	x (Å)	y (Å)
H1	-1.045	0.959
C2	0.070	0.727
F3	0.070	-0.591

	H1	C2	F3
H1		1.1388	1.9092
C2	1.1388		1.3178
F3	1.9092	1.3178

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	-138.294467
Energy at 298.15K	-138.294320
HF Energy	-138.294467
Nuclear repulsion energy	26.858233

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'	3038	3014	5.97	94.29	0.20	0.34
2	A'	1237	1227	113.46	6.94	0.72	0.84
3	A'	1073	1064	18.74	3.01	0.67	0.80

Number	Element	Mulliken
1	H	0.122
2	C	-0.046
3	F	-0.076

	x	y	z	Total
	-1.438	-0.343	0.000	1.478
CHELPG
AIM
ESP

	x	y	z
x	2.729	-0.144	0.000
y	-0.144	2.630	0.000
z	0.000	0.000	2.071

<r²>	15.841
(<r²>)^1/2	3.980

All results from a given calculation for HCF (Fluoromethylene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")