Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: CISD/6-311+G(3df,2p)

States and conformations

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CISD/6-311+G(3df,2p)

	hartrees
Energy at 0K	-3110.600760
Energy at 298.15K
HF Energy	-3109.980092
Nuclear repulsion energy	306.934673

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CISD/6-311+G(3df,2p)

Rotational Constants (cm^-1) from geometry optimized at CISD/6-311+G(3df,2p)

A	B	C
0.30232	0.04988	0.04472

See section I.F.4 to change rotational constant units

Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.088	-0.383
C2	1.278	0.887	0.402
Br3	-1.347	-0.222	0.036
Cl4	2.157	-0.570	-0.087
H5	-0.418	2.051	-0.140
H6	0.186	1.028	-1.445
H7	1.937	1.726	0.226
H8	1.078	0.808	1.460

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5064	1.9309	2.7306	1.0804	1.0787	2.1216	2.1493
C2	1.5064		2.8734	1.7707	2.1271	2.1497	1.0818	1.0794
Br3	1.9309	2.8734		3.5234	2.4627	2.4710	3.8240	2.9954
Cl4	2.7306	1.7707	3.5234		3.6746	2.8774	2.3277	2.3353
H5	1.0804	2.1271	2.4627	3.6746		1.7646	2.4056	2.5191
H6	1.0787	2.1497	2.4710	2.8774	1.7646		2.5188	3.0463
H7	2.1216	1.0818	3.8240	2.3277	2.4056	2.5188		1.7621
H8	2.1493	1.0794	2.9954	2.3353	2.5191	3.0463	1.7621

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.620		C1	C2	H7	109.012
C1	C2	H8	111.373		C2	C1	Br3	112.843
C2	C1	Cl4	36.767		C2	C1	H6	111.449
Br3	C1	H5	106.275		Br3	C1	H6	106.943
Cl4	C2	H7	106.886		Cl4	C2	H8	107.561
H5	C1	H6	109.629		H7	C2	H8	109.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability