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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
2	1	yes	C2V	³B₁

	hartrees
Energy at 0K	-237.671894
Energy at 298.15K	-237.671668
HF Energy	-237.671894
Nuclear repulsion energy	64.629923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1245	1199	127.95
2	A₁	675	650	3.71
3	B₂	1131	1089	370.85

Atom	y (Å)	z (Å)
C1	0.000	0.599
F2	1.031	-0.200
F3	-1.031	-0.200

	C1	F2	F3
C1		1.3037	1.3037
F2	1.3037		2.0616
F3	1.3037	2.0616

All results from a given calculation for CF₂ (Difluoromethylene)

using model chemistry: B3PW91/6-311G*

States and conformations

State 1 (¹A₁)

State 2 (³B₁)

	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	-237.593024
Energy at 298.15K	-237.592711
Nuclear repulsion energy	62.289819

Number	Element	Mulliken
1	C	0.205
2	F	-0.103
3	F	-0.103

	x	y	z	Total
	0.000	0.000	-0.646	0.646
CHELPG
AIM
ESP

<r²>	31.746
(<r²>)^1/2	5.634

	C1	F2	F3
C1		1.3155	1.3155
F2	1.3155		2.2743
F3	1.3155	2.2743

All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3PW91/6-311G*

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CF₂ (Difluoromethylene)

State 1 (¹A₁)

State 2 (³B₁)