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: CCSD/6-311+G(3df,2p)

States and conformations

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-3110.723838
Energy at 298.15K
HF Energy	-3109.979925
Nuclear repulsion energy	305.803940

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 CCSD/6-311+G(3df,2p)

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

A	B	C
0.29727	0.04977	0.04454

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.099	-0.385
C2	1.282	0.895	0.405
Br3	-1.349	-0.224	0.036
Cl4	2.157	-0.575	-0.087
H5	-0.422	2.067	-0.140
H6	0.190	1.038	-1.454
H7	1.951	1.736	0.227
H8	1.080	0.815	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5127	1.9416	2.7402	1.0880	1.0863	2.1339	2.1607
C2	1.5127		2.8831	1.7801	2.1397	2.1612	1.0893	1.0870
Br3	1.9416	2.8831		3.5261	2.4780	2.4864	3.8430	3.0059
Cl4	2.7402	1.7801	3.5261		3.6934	2.8885	2.3417	2.3492
H5	1.0880	2.1397	2.4780	3.6934		1.7780	2.4243	2.5331
H6	1.0863	2.1612	2.4864	2.8885	1.7780		2.5327	3.0648
H7	2.1339	1.0893	3.8430	2.3417	2.4243	2.5327		1.7755
H8	2.1607	1.0870	3.0059	2.3492	2.5331	3.0648	1.7755

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.394		C1	C2	H7	109.107
C1	C2	H8	111.376		C2	C1	Br3	112.565
C2	C1	Cl4	36.915		C2	C1	H6	111.462
Br3	C1	H5	106.311		Br3	C1	H6	106.985
Cl4	C2	H7	106.913		Cl4	C2	H8	107.574
H5	C1	H6	109.711		H7	C2	H8	109.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability