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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	-5185.729820
Energy at 298.15K	-5185.734859
HF Energy	-5185.729820
Nuclear repulsion energy	328.125564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	615	591	11.20
2	A₁	200	192	0.57
3	B₂	680	654	312.03

Atom	y (Å)	z (Å)
C1	0.000	0.990
Br2	1.544	-0.085
Br3	-1.544	-0.085

	C1	Br2	Br3
C1		1.8811	1.8811
Br2	1.8811		3.0872
Br3	1.8811	3.0872

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: HSEh1PBE/aug-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	-5185.713029
Energy at 298.15K	-5185.718076
HF Energy	-5185.713029
Nuclear repulsion energy	317.980596

Number	Element	Mulliken
1	C	-0.582
2	Br	0.291
3	Br	0.291

	x	y	z	Total
	0.000	0.000	-1.113	1.113
CHELPG
AIM
ESP

<r²>	199.353
(<r²>)^1/2	14.119

	C1	Br2	Br3
C1		1.8239	1.8239
Br2	1.8239		3.3052
Br3	1.8239	3.3052

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: HSEh1PBE/aug-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)