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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	-5185.326992
Energy at 298.15K	-5185.331984
HF Energy	-5185.197921
Nuclear repulsion energy	323.674466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	600	600	18.57
2	A₁	194	194	0.63
3	B₂	634	634	373.21

Atom	y (Å)	z (Å)
C1	0.000	1.000
Br2	1.566	-0.086
Br3	-1.566	-0.086

	C1	Br2	Br3
C1		1.9053	1.9053
Br2	1.9053		3.1312
Br3	1.9053	3.1312

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B2PLYP/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	-5185.306032
Energy at 298.15K	-5185.311058
HF Energy	-5185.190936
Nuclear repulsion energy	314.843517

Number	Element	Mulliken
1	C	-0.195
2	Br	0.097
3	Br	0.097

	x	y	z	Total
	0.000	0.000	-1.253	1.253
CHELPG
AIM
ESP

<r²>	204.445
(<r²>)^1/2	14.298

	C1	Br2	Br3
C1		1.8434	1.8434
Br2	1.8434		3.3367
Br3	1.8434	3.3367

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B2PLYP/6-311G*

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)