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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	-5132.155673
Energy at 298.15K	-5132.160620
HF Energy	-5132.155673
Nuclear repulsion energy	314.216780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	653	653	35.60
2	A₁	195	195	0.00
3	B₂	679	679	218.48

Atom	y (Å)	z (Å)
C1	0.000	1.061
Br2	1.606	-0.091
Br3	-1.606	-0.091

	C1	Br2	Br3
C1		1.9768	1.9768
Br2	1.9768		3.2125
Br3	1.9768	3.2125

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B97D3/STO-3G

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	-5132.129068
Energy at 298.15K	-5132.134043
HF Energy	-5132.129068
Nuclear repulsion energy	308.964120

Number	Element	Mulliken
1	C	-0.052
2	Br	0.026
3	Br	0.026

	x	y	z	Total
	0.000	0.000	-0.556	0.556
CHELPG
AIM
ESP

<r²>	211.823
(<r²>)^1/2	14.554

	C1	Br2	Br3
C1		1.8881	1.8881
Br2	1.8881		3.3895
Br3	1.8881	3.3895

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B97D3/STO-3G

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)