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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	-5185.428622
Energy at 298.15K	-5185.433579
HF Energy	-5185.428622
Nuclear repulsion energy	320.818111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	589	583	15.83
2	A₁	183	181	0.68
3	B₂	604	598	329.95

Atom	y (Å)	z (Å)
C1	0.000	1.012
Br2	1.579	-0.087
Br3	-1.579	-0.087

	C1	Br2	Br3
C1		1.9234	1.9234
Br2	1.9234		3.1581
Br3	1.9234	3.1581

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: PBEPBE/6-311G**

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	-5185.402887
Energy at 298.15K	-5185.407894
HF Energy	-5185.402887
Nuclear repulsion energy	314.072728

Number	Element	Mulliken
1	C	-0.224
2	Br	0.112
3	Br	0.112

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

<r²>	207.365
(<r²>)^1/2	14.400

	C1	Br2	Br3
C1		1.8472	1.8472
Br2	1.8472		3.3457
Br3	1.8472	3.3457

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: PBEPBE/6-311G**

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)