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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	-5177.848591
Energy at 298.15K	-5177.853620
HF Energy	-5177.523097
Nuclear repulsion energy	326.393115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	617	571	22.35
2	A₁	209	194	0.40
3	B₂	655	606	347.06

Atom	y (Å)	z (Å)
C1	0.000	1.006
Br2	1.550	-0.086
Br3	-1.550	-0.086

	C1	Br2	Br3
C1		1.8958	1.8958
Br2	1.8958		3.0993
Br3	1.8958	3.0993

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CISD/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	-5177.838317
Energy at 298.15K	-5177.843359
HF Energy	-5177.539391
Nuclear repulsion energy	316.312068

	C1	Br2	Br3
C1		1.8451	1.8451
Br2	1.8451		3.3099
Br3	1.8451	3.3099

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CISD/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)