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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	-5161.894391
Energy at 298.15K	-5161.899459
HF Energy	-5161.894391
Nuclear repulsion energy	324.486365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	645	611	26.70
2	A₁	204	193	0.29
3	B₂	712	675	299.39

Atom	y (Å)	z (Å)
C1	0.000	1.035
Br2	1.554	-0.089
Br3	-1.554	-0.089

	C1	Br2	Br3
C1		1.9178	1.9178
Br2	1.9178		3.1077
Br3	1.9178	3.1077

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: M06-2X/3-21G*

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	-5161.874808
Energy at 298.15K	-5161.879844
HF Energy	-5161.874808
Nuclear repulsion energy	315.083781

Number	Element	Mulliken
1	C	-0.029
2	Br	0.015
3	Br	0.015

	x	y	z	Total
	0.000	0.000	-1.221	1.221
CHELPG
AIM
ESP

<r²>	201.970
(<r²>)^1/2	14.212

	C1	Br2	Br3
C1		1.8491	1.8491
Br2	1.8491		3.3262
Br3	1.8491	3.3262

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: M06-2X/3-21G*

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)