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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	-5128.821083
Energy at 298.15K
HF Energy	-5128.789043
Nuclear repulsion energy	318.864536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	686	686	41.91
2	A₁	211	211	0.02
3	B₂	769	769	258.25

Atom	y (Å)	z (Å)
C1	0.000	1.047
Br2	1.583	-0.090
Br3	-1.583	-0.090

	C1	Br2	Br3
C1		1.9487	1.9487
Br2	1.9487		3.1651
Br3	1.9487	3.1651

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

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	-5128.792077
Energy at 298.15K	-5128.797092
HF Energy	-5128.792077
Nuclear repulsion energy	311.039813

	C1	Br2	Br3
C1		1.8731	1.8731
Br2	1.8731		3.3695
Br3	1.8731	3.3695

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)