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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	-5185.549106
Energy at 298.15K	-5185.554126
HF Energy	-5185.549106
Nuclear repulsion energy	325.966296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	616	591	19.69
2	A₁	196	189	0.55
3	B₂	660	634	359.46

Atom	y (Å)	z (Å)
C1	0.000	0.995
Br2	1.554	-0.085
Br3	-1.554	-0.085

	C1	Br2	Br3
C1		1.8929	1.8929
Br2	1.8929		3.1083
Br3	1.8929	3.1083

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: HSEh1PBE/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	-5185.533358
Energy at 298.15K	-5185.538398
HF Energy	-5185.533358
Nuclear repulsion energy	316.676660

Number	Element	Mulliken
1	C	-0.213
2	Br	0.106
3	Br	0.106

	x	y	z	Total
	0.000	0.000	-1.274	1.274
CHELPG
AIM
ESP

<r²>	201.724
(<r²>)^1/2	14.203

	C1	Br2	Br3
C1		1.8318	1.8318
Br2	1.8318		3.3185
Br3	1.8318	3.3185

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: HSEh1PBE/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)