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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	-5157.788828
Energy at 298.15K	-5157.793736
HF Energy	-5157.625382
Nuclear repulsion energy	307.675556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	538	501	46.25
2	A₁	179	167	0.27
3	B₂	592	552	281.10

Atom	y (Å)	z (Å)
C1	0.000	1.062
Br2	1.645	-0.091
Br3	-1.645	-0.091

	C1	Br2	Br3
C1		2.0088	2.0088
Br2	2.0088		3.2900
Br3	2.0088	3.2900

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CID/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	-5157.788285
Energy at 298.15K	-5157.793213
HF Energy	-5157.651301
Nuclear repulsion energy	301.108554

	C1	Br2	Br3
C1		1.9256	1.9256
Br2	1.9256		3.4910
Br3	1.9256	3.4910

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CID/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)