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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	-5182.939864
Energy at 298.15K	-5182.944861
HF Energy	-5182.519599
Nuclear repulsion energy	322.321617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	597	584
2	A₁	195	191
3	B₂	635	622

Atom	y (Å)	z (Å)
C1	0.000	1.012
Br2	1.571	-0.087
Br3	-1.571	-0.087

	C1	Br2	Br3
C1		1.9168	1.9168
Br2	1.9168		3.1411
Br3	1.9168	3.1411

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCSD(T)/cc-pVDZ

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	-5182.916604
Energy at 298.15K	-5182.921629
HF Energy	-5182.535644
Nuclear repulsion energy	313.035206

	C1	Br2	Br3
C1		1.8558	1.8558
Br2	1.8558		3.3540
Br3	1.8558	3.3540

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD(T)/cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)