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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	-5157.827488
Energy at 298.15K	-5157.832329
HF Energy	-5157.623414
Nuclear repulsion energy	302.825431

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	517	506
2	A₁	167	164
3	B₂	542	530

Atom	y (Å)	z (Å)
C1	0.000	1.098
Br2	1.667	-0.094
Br3	-1.667	-0.094

	C1	Br2	Br3
C1		2.0494	2.0494
Br2	2.0494		3.3348
Br3	2.0494	3.3348

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: MP4=FULL/3-21G

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	-5157.809903
Energy at 298.15K	-5157.814814
HF Energy	-5157.651113
Nuclear repulsion energy	300.075006

	C1	Br2	Br3
C1		1.9332	1.9332
Br2	1.9332		3.5019
Br3	1.9332	3.5019

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: MP4=FULL/3-21G

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)