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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	-5185.600758
Energy at 298.15K	-5185.605804
HF Energy	-5185.600758
Nuclear repulsion energy	328.715954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	619	619	11.06
2	A₁	201	201	0.57
3	B₂	689	689	312.00

Atom	y (Å)	z (Å)
C1	0.000	0.987
Br2	1.541	-0.085
Br3	-1.541	-0.085

	C1	Br2	Br3
C1		1.8772	1.8772
Br2	1.8772		3.0822
Br3	1.8772	3.0822

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-5185.584173
Energy at 298.15K	-5185.589226
HF Energy	-5185.584173
Nuclear repulsion energy	318.499949

Number	Element	Mulliken
1	C	-0.196
2	Br	0.098
3	Br	0.098

	x	y	z	Total
	0.000	0.000	-1.135	1.135
CHELPG
AIM
ESP

<r²>	198.731
(<r²>)^1/2	14.097

	C1	Br2	Br3
C1		1.8205	1.8205
Br2	1.8205		3.3003
Br3	1.8205	3.3003

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)