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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	-64.296044
Energy at 298.15K	-64.300898
HF Energy	-64.296044
Nuclear repulsion energy	29.737766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	535	514	34.59
2	A₁	168	162	0.42
3	B₂	547	525	320.12

Atom	y (Å)	z (Å)
C1	0.000	1.055
Br2	1.668	-0.090
Br3	-1.668	-0.090

	C1	Br2	Br3
C1		2.0237	2.0237
Br2	2.0237		3.3362
Br3	2.0237	3.3362

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B3LYP/LANL2DZ

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	-64.275276
Energy at 298.15K	-64.280172
HF Energy	-64.275276
Nuclear repulsion energy	30.425244

Number	Element	Mulliken
1	C	-0.098
2	Br	0.049
3	Br	0.049

	x	y	z	Total
	0.000	0.000	-0.846	0.846
CHELPG
AIM
ESP

<r²>	68.687
(<r²>)^1/2	8.288

	C1	Br2	Br3
C1		1.9315	1.9315
Br2	1.9315		3.4986
Br3	1.9315	3.4986

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)