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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	-5180.582826
Energy at 298.15K	-5180.587794
HF Energy	-5180.582826
Nuclear repulsion energy	323.210036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	586	579	12.85
2	A₁	192	189	0.58
3	B₂	612	605	314.54

Atom	y (Å)	z (Å)
C1	0.000	1.018
Br2	1.564	-0.087
Br3	-1.564	-0.087

	C1	Br2	Br3
C1		1.9156	1.9156
Br2	1.9156		3.1288
Br3	1.9156	3.1288

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: PBEPBE/6-31+G**

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	-5180.555456
Energy at 298.15K	-5180.560433
HF Energy	-5180.555455
Nuclear repulsion energy	315.143832

Number	Element	Mulliken
1	C	-0.069
2	Br	0.035
3	Br	0.035

	x	y	z	Total
	0.000	0.000	-1.146	1.146
CHELPG
AIM
ESP

<r²>	204.449
(<r²>)^1/2	14.299

	C1	Br2	Br3
C1		1.8381	1.8381
Br2	1.8381		3.3375
Br3	1.8381	3.3375

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)