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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	-5186.360762
Energy at 298.15K	-5186.365644
HF Energy	-5186.360762
Nuclear repulsion energy	316.624651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	555	554	16.07
2	A₁	173	173	0.76
3	B₂	543	542	333.36

Atom	y (Å)	z (Å)
C1	0.000	1.022
Br2	1.601	-0.088
Br3	-1.601	-0.088

	C1	Br2	Br3
C1		1.9476	1.9476
Br2	1.9476		3.2011
Br3	1.9476	3.2011

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: BLYP/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	-5186.331448
Energy at 298.15K	-5186.336398
HF Energy	-5186.331448
Nuclear repulsion energy	310.072543

Number	Element	Mulliken
1	C	-0.059
2	Br	0.030
3	Br	0.030

	x	y	z	Total
	0.000	0.000	-1.108	1.108
CHELPG
AIM
ESP

<r²>	212.576
(<r²>)^1/2	14.580

	C1	Br2	Br3
C1		1.8704	1.8704
Br2	1.8704		3.3896
Br3	1.8704	3.3896

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: BLYP/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)