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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	-5129.030912
Energy at 298.15K	-5129.035963
HF Energy	-5129.030912
Nuclear repulsion energy	320.584233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	711	628	45.61
2	A₁	213	188	0.01
3	B₂	790	698	253.51

Atom	y (Å)	z (Å)
C1	0.000	1.037
Br2	1.575	-0.089
Br3	-1.575	-0.089

	C1	Br2	Br3
C1		1.9362	1.9362
Br2	1.9362		3.1499
Br3	1.9362	3.1499

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: HSEh1PBE/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	-5129.018898
Energy at 298.15K	-5129.023933
HF Energy	-5129.018898
Nuclear repulsion energy	312.842540

Number	Element	Mulliken
1	C	-0.061
2	Br	0.030
3	Br	0.030

	x	y	z	Total
	0.000	0.000	-0.649	0.649
CHELPG
AIM
ESP

<r²>	204.652
(<r²>)^1/2	14.306

	C1	Br2	Br3
C1		1.8615	1.8615
Br2	1.8615		3.3510
Br3	1.8615	3.3510

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: HSEh1PBE/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)