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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	-5183.275562
Energy at 298.15K	-5183.280586
HF Energy	-5182.578595
Nuclear repulsion energy	326.836406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	614	574	26.99
2	A₁	200	187	0.42
3	B₂	651	607	375.81

Atom	y (Å)	z (Å)
C1	0.000	0.998
Br2	1.549	-0.086
Br3	-1.549	-0.086

	C1	Br2	Br3
C1		1.8902	1.8902
Br2	1.8902		3.0979
Br3	1.8902	3.0979

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: MP3=FULL/TZVP

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	-5183.261137
Energy at 298.15K	-5183.266174
HF Energy	-5182.596701
Nuclear repulsion energy	314.952131

	C1	Br2	Br3
C1		1.8449	1.8449
Br2	1.8449		3.3332
Br3	1.8449	3.3332

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: MP3=FULL/TZVP

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)