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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	-5177.948892
Energy at 298.15K	-5177.953896
HF Energy	-5177.522815
Nuclear repulsion energy	324.957038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	605	574	20.01
2	A₁	203	193	0.41
3	B₂	637	605	325.00

Atom	y (Å)	z (Å)
C1	0.000	1.014
Br2	1.556	-0.087
Br3	-1.556	-0.087

	C1	Br2	Br3
C1		1.9060	1.9060
Br2	1.9060		3.1113
Br3	1.9060	3.1113

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCSD=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	-5177.930416
Energy at 298.15K	-5177.935444
HF Energy	-5177.539377
Nuclear repulsion energy	315.926701

	C1	Br2	Br3
C1		1.8474	1.8474
Br2	1.8474		3.3138
Br3	1.8474	3.3138

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD=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)