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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	-5186.460632
Energy at 298.15K	-5186.465546
HF Energy	-5186.460632
Nuclear repulsion energy	318.468500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	564	562	11.15
2	A₁	179	178	0.79
3	B₂	568	566	308.26

Atom	y (Å)	z (Å)
C1	0.000	1.017
Br2	1.591	-0.087
Br3	-1.591	-0.087

	C1	Br2	Br3
C1		1.9369	1.9369
Br2	1.9369		3.1820
Br3	1.9369	3.1820

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: BLYP/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	-5186.431276
Energy at 298.15K	-5186.436241
HF Energy	-5186.431276
Nuclear repulsion energy	311.372814

Number	Element	Mulliken
1	C	-0.182
2	Br	0.091
3	Br	0.091

	x	y	z	Total
	0.000	0.000	-1.029	1.029
CHELPG
AIM
ESP

<r²>	210.209
(<r²>)^1/2	14.499

	C1	Br2	Br3
C1		1.8632	1.8632
Br2	1.8632		3.3747
Br3	1.8632	3.3747

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: BLYP/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)