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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	-5182.895201
Energy at 298.15K	-5182.900205
HF Energy	-5182.491095
Nuclear repulsion energy	324.079853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	599	573	18.95
2	A₁	196	188	0.51
3	B₂	651	623	340.50

Atom	y (Å)	z (Å)
C1	0.000	1.000
Br2	1.563	-0.086
Br3	-1.563	-0.086

	C1	Br2	Br3
C1		1.9033	1.9033
Br2	1.9033		3.1270
Br3	1.9033	3.1270

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: QCISD/6-311G*

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	-5182.877705
Energy at 298.15K	-5182.882744
HF Energy	-5182.509077
Nuclear repulsion energy	314.765088

	C1	Br2	Br3
C1		1.8450	1.8450
Br2	1.8450		3.3363
Br3	1.8450	3.3363

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: QCISD/6-311G*

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)