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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	-5177.387413
Energy at 298.15K	-5177.392261
HF Energy	-5177.228711
Nuclear repulsion energy	309.966504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	521	498	50.41
2	A₁	180	172	0.46
3	B₂	524	502	355.98

Atom	y (Å)	z (Å)
C1	0.000	1.074
Br2	1.629	-0.092
Br3	-1.629	-0.092

	C1	Br2	Br3
C1		2.0031	2.0031
Br2	2.0031		3.2573
Br3	2.0031	3.2573

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: MP2/6-31G

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	-5177.381120
Energy at 298.15K	-5177.386059
HF Energy	-5177.255685
Nuclear repulsion energy	305.414960

	C1	Br2	Br3
C1		1.9051	1.9051
Br2	1.9051		3.4344
Br3	1.9051	3.4344

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: MP2/6-31G

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)