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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	-5185.353027
Energy at 298.15K	-5185.358030
HF Energy	-5185.222074
Nuclear repulsion energy	323.212810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	602	577	18.16
2	A₁	196	188	0.59
3	B₂	640	613	341.51

Atom	y (Å)	z (Å)
C1	0.000	1.008
Br2	1.566	-0.086
Br3	-1.566	-0.086

	C1	Br2	Br3
C1		1.9110	1.9110
Br2	1.9110		3.1330
Br3	1.9110	3.1330

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B2PLYP/cc-pVDZ

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	-5185.330451
Energy at 298.15K	-5185.335480
HF Energy	-5185.213404
Nuclear repulsion energy	314.302666

Number	Element	Mulliken
1	C	-0.152
2	Br	0.076
3	Br	0.076

	x	y	z	Total
	0.000	0.000	-1.204	1.204
CHELPG
AIM
ESP

<r²>	204.453
(<r²>)^1/2	14.299

	C1	Br2	Br3
C1		1.8484	1.8484
Br2	1.8484		3.3404
Br3	1.8484	3.3404

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B2PLYP/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)