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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	-5183.183973
Energy at 298.15K	-5183.188953
HF Energy	-5182.578138
Nuclear repulsion energy	324.015754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	593	571
2	A₁	190	183
3	B₂	622	599

Atom	y (Å)	z (Å)
C1	0.000	1.010
Br2	1.562	-0.087
Br3	-1.562	-0.087

	C1	Br2	Br3
C1		1.9081	1.9081
Br2	1.9081		3.1234
Br3	1.9081	3.1234

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: CCSD(T)/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	-5183.161604
Energy at 298.15K	-5183.166622
HF Energy	-5182.596690
Nuclear repulsion energy	314.150411

	C1	Br2	Br3
C1		1.8495	1.8495
Br2	1.8495		3.3419
Br3	1.8495	3.3419

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: CCSD(T)/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)