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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	-5177.965463
Energy at 298.15K	-5177.970441
HF Energy	-5177.522395
Nuclear repulsion energy	323.486036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	593	576
2	A₁	199	193
3	B₂	614	596

Atom	y (Å)	z (Å)
C1	0.000	1.023
Br2	1.562	-0.088
Br3	-1.562	-0.088

	C1	Br2	Br3
C1		1.9164	1.9164
Br2	1.9164		3.1238
Br3	1.9164	3.1238

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCSD(T)=FULL/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	-5177.941804
Energy at 298.15K	-5177.946821
HF Energy	-5177.539340
Nuclear repulsion energy	315.369900

	C1	Br2	Br3
C1		1.8509	1.8509
Br2	1.8509		3.3193
Br3	1.8509	3.3193

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD(T)=FULL/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)