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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	-237.618190
Energy at 298.15K	-237.617963
HF Energy	-237.618190
Nuclear repulsion energy	64.354901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1243	1199	116.05
2	A₁	666	643	2.99
3	B₂	1146	1106	355.97

Atom	y (Å)	z (Å)
C1	0.000	0.603
F2	1.034	-0.201
F3	-1.034	-0.201

	C1	F2	F3
C1		1.3098	1.3098
F2	1.3098		2.0685
F3	1.3098	2.0685

All results from a given calculation for CF₂ (Difluoromethylene)

using model chemistry: B3PW91/cc-pVDZ

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	-237.539058
Energy at 298.15K	-237.538745
Nuclear repulsion energy	62.060595

Number	Element	Mulliken
1	C	0.159
2	F	-0.080
3	F	-0.080

	x	y	z	Total
	0.000	0.000	-0.648	0.648
CHELPG
AIM
ESP

<r²>	31.773
(<r²>)^1/2	5.637

	C1	F2	F3
C1		1.3203	1.3203
F2	1.3203		2.2831
F3	1.3203	2.2831

All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CF₂ (Difluoromethylene)

State 1 (¹A₁)

State 2 (³B₁)