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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	-5175.917669
Energy at 298.15K	-5175.922733
HF Energy	-5175.917669
Nuclear repulsion energy	332.868953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	627	617	8.23
2	A₁	204	201	0.49
3	B₂	717	706	241.92

Atom	y (Å)	z (Å)
C1	0.000	0.989
Br2	1.519	-0.085
Br3	-1.519	-0.085

	C1	Br2	Br3
C1		1.8601	1.8601
Br2	1.8601		3.0379
Br3	1.8601	3.0379

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: LSDA/6-31G(2df,p)

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	-5175.890331
Energy at 298.15K	-5175.895406
HF Energy	-5175.890331
Nuclear repulsion energy	323.705013

Number	Element	Mulliken
1	C	-0.235
2	Br	0.117
3	Br	0.117

	x	y	z	Total
	0.000	0.000	-1.171	1.171
CHELPG
AIM
ESP

<r²>	193.464
(<r²>)^1/2	13.909

	C1	Br2	Br3
C1		1.7896	1.7896
Br2	1.7896		3.2491
Br3	1.7896	3.2491

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)