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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	-5177.887269
Energy at 298.15K	-5177.892278
HF Energy	-5177.522827
Nuclear repulsion energy	325.012796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	607	569	23.43
2	A₁	205	192	0.45
3	B₂	633	593	341.54

Atom	y (Å)	z (Å)
C1	0.000	1.014
Br2	1.555	-0.087
Br3	-1.555	-0.087

	C1	Br2	Br3
C1		1.9057	1.9057
Br2	1.9057		3.1108
Br3	1.9057	3.1108

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCD/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	-5177.868764
Energy at 298.15K	-5177.873793
HF Energy	-5177.539338
Nuclear repulsion energy	315.413786

	C1	Br2	Br3
C1		1.8510	1.8510
Br2	1.8510		3.3185
Br3	1.8510	3.3185

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCD/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)