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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	-5180.643618
Energy at 298.15K	-5180.648640
HF Energy	-5180.643618
Nuclear repulsion energy	326.838090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	617	589	17.42
2	A₁	202	193	0.45
3	B₂	652	622	318.08

Atom	y (Å)	z (Å)
C1	0.000	1.010
Br2	1.546	-0.087
Br3	-1.546	-0.087

	C1	Br2	Br3
C1		1.8956	1.8956
Br2	1.8956		3.0929
Br3	1.8956	3.0929

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: HSEh1PBE/6-31G**

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	-5180.625852
Energy at 298.15K	-5180.630892
HF Energy	-5180.625852
Nuclear repulsion energy	318.378217

Number	Element	Mulliken
1	C	0.012
2	Br	-0.006
3	Br	-0.006

	x	y	z	Total
	0.000	0.000	-1.105	1.105
CHELPG
AIM
ESP

<r²>	199.848
(<r²>)^1/2	14.137

	C1	Br2	Br3
C1		1.8303	1.8303
Br2	1.8303		3.2915
Br3	1.8303	3.2915

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)