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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	-5185.377613
Energy at 298.15K
HF Energy	-5185.230773
Nuclear repulsion energy	324.052919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	594	572	11.91
2	A₁	197	190	0.66
3	B₂	635	611	338.40

Atom	y (Å)	z (Å)
C1	0.000	1.006
Br2	1.562	-0.086
Br3	-1.562	-0.086

	C1	Br2	Br3
C1		1.9063	1.9063
Br2	1.9063		3.1247
Br3	1.9063	3.1247

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	-5185.220242
Energy at 298.15K	-5185.225268
HF Energy	-5185.220242
Nuclear repulsion energy	314.753970

	C1	Br2	Br3
C1		1.8461	1.8461
Br2	1.8461		3.3353
Br3	1.8461	3.3353

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)