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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	-5181.400531
Energy at 298.15K	-5181.405502
HF Energy	-5181.400531
Nuclear repulsion energy	322.844263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	596	572	17.11
2	A₁	195	187	0.52
3	B₂	610	585	317.15

Atom	y (Å)	z (Å)
C1	0.000	1.020
Br2	1.566	-0.087
Br3	-1.566	-0.087

	C1	Br2	Br3
C1		1.9181	1.9181
Br2	1.9181		3.1321
Br3	1.9181	3.1321

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B3LYP/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	-5181.376443
Energy at 298.15K	-5181.381439
HF Energy	-5181.376443
Nuclear repulsion energy	315.076118

Number	Element	Mulliken
1	C	0.023
2	Br	-0.011
3	Br	-0.011

	x	y	z	Total
	0.000	0.000	-1.011	1.011
CHELPG
AIM
ESP

<r²>	204.268
(<r²>)^1/2	14.292

	C1	Br2	Br3
C1		1.8499	1.8499
Br2	1.8499		3.3255
Br3	1.8499	3.3255

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B3LYP/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)