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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	-5177.967058
Energy at 298.15K	-5177.972024
HF Energy	-5177.522155
Nuclear repulsion energy	322.832795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	584	584
2	A₁	196	196
3	B₂	609	609

Atom	y (Å)	z (Å)
C1	0.000	1.027
Br2	1.565	-0.088
Br3	-1.565	-0.088

	C1	Br2	Br3
C1		1.9212	1.9212
Br2	1.9212		3.1293
Br3	1.9212	3.1293

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: QCISD(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	-5177.942668
Energy at 298.15K	-5177.947682
HF Energy	-5177.539325
Nuclear repulsion energy	315.252075

	C1	Br2	Br3
C1		1.8519	1.8519
Br2	1.8519		3.3202
Br3	1.8519	3.3202

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: QCISD(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)