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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	-5183.426192
Energy at 298.15K	-5183.431220
HF Energy	-5182.685122
Nuclear repulsion energy	327.911550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	607	582
2	A₁	199	191
3	B₂	668	640

Atom	y (Å)	z (Å)
C1	0.000	0.994
Br2	1.544	-0.085
Br3	-1.544	-0.085

	C1	Br2	Br3
C1		1.8839	1.8839
Br2	1.8839		3.0878
Br3	1.8839	3.0878

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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	-5183.403038
Energy at 298.15K	-5183.408085
HF Energy	-5182.701222
Nuclear repulsion energy	317.669098

	C1	Br2	Br3
C1		1.8260	1.8260
Br2	1.8260		3.3082
Br3	1.8260	3.3082

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD(T)=FULL/cc-pVTZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)