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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	-5186.507052
Energy at 298.15K	-5186.512106
HF Energy	-5186.507052
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	625	597	15.16
2	A₁	203	194	0.53
3	B₂	690	659	333.41

Atom	y (Å)	z (Å)
C1	0.000	0.991
Br2	1.543	-0.085
Br3	-1.543	-0.085

	C1	Br2	Br3
C1		1.8807	1.8807
Br2	1.8807		3.0854
Br3	1.8807	3.0854

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: wB97X-D/cc-pVTZ

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	-5186.489193
Energy at 298.15K	-5186.494239
HF Energy	-5186.489193
Nuclear repulsion energy

Number	Element	Mulliken
1	C	-0.157
2	Br	0.078
3	Br	0.078

	x	y	z	Total
	0.000	0.000	-1.198	1.198
CHELPG
AIM
ESP

<r²>	199.044
(<r²>)^1/2	14.108

	C1	Br2	Br3
C1		1.8272	1.8272
Br2	1.8272		3.3121
Br3	1.8272	3.3121

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)