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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	-5185.440000
Energy at 298.15K	-5185.444962
HF Energy	-5185.440000
Nuclear repulsion energy	320.827996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	589	586	15.24
2	A₁	185	184	0.62
3	B₂	609	605	298.79

Atom	y (Å)	z (Å)
C1	0.000	1.019
Br2	1.577	-0.087
Br3	-1.577	-0.087

	C1	Br2	Br3
C1		1.9268	1.9268
Br2	1.9268		3.1548
Br3	1.9268	3.1548

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: PBEPBEultrafine/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	-5185.412649
Energy at 298.15K	-5185.417654
HF Energy	-5185.412649
Nuclear repulsion energy	313.981848

Number	Element	Mulliken
1	C	-0.181
2	Br	0.090
3	Br	0.090

	x	y	z	Total
	0.000	0.000	-1.179	1.179
CHELPG
AIM
ESP

<r²>	206.773
(<r²>)^1/2	14.380

	C1	Br2	Br3
C1		1.8505	1.8505
Br2	1.8505		3.3436
Br3	1.8505	3.3436

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: PBEPBEultrafine/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)