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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	-5188.870399
Energy at 298.15K	-5188.875310
HF Energy	-5188.870399
Nuclear repulsion energy	318.829341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	570	562	17.10
2	A₁	179	177	0.76
3	B₂	560	552	343.79

Atom	y (Å)	z (Å)
C1	0.000	1.016
Br2	1.589	-0.087
Br3	-1.589	-0.087

	C1	Br2	Br3
C1		1.9345	1.9345
Br2	1.9345		3.1786
Br3	1.9345	3.1786

All results from a given calculation for CBr₂ (dibromomethylene)

using model chemistry: B97D3/6-311G**

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	-5188.845108
Energy at 298.15K	-5188.850092
HF Energy	-5188.845108
Nuclear repulsion energy	312.883333

Number	Element	Mulliken
1	C	-0.191
2	Br	0.095
3	Br	0.095

	x	y	z	Total
	0.000	0.000	-1.078	1.078
CHELPG
AIM
ESP

<r²>	209.562
(<r²>)^1/2	14.476

	C1	Br2	Br3
C1		1.8552	1.8552
Br2	1.8552		3.3574
Br3	1.8552	3.3574

All results from a given calculation for CBr2 (dibromomethylene)

using model chemistry: B97D3/6-311G**

States and conformations

State 1 (1A1)

State 2 (3B1)

All results from a given calculation for CBr₂ (dibromomethylene)

State 1 (¹A₁)

State 2 (³B₁)