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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	-5180.831410
Energy at 298.15K
HF Energy	-5180.627323
Nuclear repulsion energy	330.130893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	616	616	10.21
2	A₁	208	208	0.47
3	B₂	695	695	290.42

Atom	y (Å)	z (Å)
C1	0.000	0.989
Br2	1.533	-0.085
Br3	-1.533	-0.085

	C1	Br2	Br3
C1		1.8718	1.8718
Br2	1.8718		3.0665
Br3	1.8718	3.0665

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-5180.619831
Energy at 298.15K	-5180.624898
HF Energy	-5180.619831
Nuclear repulsion energy	320.281241

	C1	Br2	Br3
C1		1.8103	1.8103
Br2	1.8103		3.2821
Br3	1.8103	3.2821

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)