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=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CCSD=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-3111.025739
Energy at 298.15K
HF Energy	-3110.080403
Nuclear repulsion energy	291.459202

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=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/aug-cc-pVTZ

A	B	C
0.97314	0.03337	0.03266

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.639	0.000
C2	1.215	-0.244	0.000
Br3	-1.580	-0.466	0.000
Cl4	2.682	0.773	0.000
H5	-0.039	1.258	0.886
H6	-0.039	1.258	-0.886
H7	1.247	-0.867	0.885
H8	1.247	-0.867	-0.885

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5021	1.9280	2.6854	1.0814	1.0814	2.1464	2.1464
C2	1.5021		2.8035	1.7853	2.1483	2.1483	1.0826	1.0826
Br3	1.9280	2.8035		4.4383	2.4758	2.4758	2.9892	2.9892
Cl4	2.6854	1.7853	4.4383		2.9028	2.9028	2.3521	2.3521
H5	1.0814	2.1483	2.4758	2.9028		1.7718	2.4843	3.0508
H6	1.0814	2.1483	2.4758	2.9028	1.7718		3.0508	2.4843
H7	2.1464	1.0826	2.9892	2.3521	2.4843	3.0508		1.7697
H8	2.1464	1.0826	2.9892	2.3521	3.0508	2.4843	1.7697

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	109.238		C1	C2	H7	111.248
C1	C2	H8	111.248		C2	C1	Br3	109.006
C2	C1	Cl4	38.882		C2	C1	H6	111.476
Br3	C1	H5	107.345		Br3	C1	H6	107.345
Cl4	C2	H7	107.665		Cl4	C2	H8	107.665
H5	C1	H6	110.012		H7	C2	H8	109.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-3111.023343
Energy at 298.15K
HF Energy	-3110.076899
Nuclear repulsion energy	307.885436

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=FULL/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/aug-cc-pVTZ

A	B	C
0.29959	0.05056	0.04521

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

Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.093	-0.385
C2	1.265	0.895	0.403
Br3	-1.337	-0.224	0.036
Cl4	2.144	-0.571	-0.087
H5	-0.429	2.057	-0.144
H6	0.187	1.027	-1.449
H7	1.931	1.734	0.231
H8	1.058	0.809	1.463

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5018	1.9244	2.7286	1.0836	1.0821	2.1244	2.1469
C2	1.5018		2.8562	1.7786	2.1253	2.1473	1.0851	1.0830
Br3	1.9244	2.8562		3.5001	2.4623	2.4684	3.8149	2.9729
Cl4	2.7286	1.7786	3.5001		3.6782	2.8708	2.3370	2.3421
H5	1.0836	2.1253	2.4623	3.6782		1.7730	2.4109	2.5195
H6	1.0821	2.1473	2.4684	2.8708	1.7730		2.5228	3.0472
H7	2.1244	1.0851	3.8149	2.3370	2.4109	2.5228		1.7710
H8	2.1469	1.0830	2.9729	2.3421	2.5195	3.0472	1.7710

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.294		C1	C2	H7	109.353
C1	C2	H8	111.287		C2	C1	Br3	112.363
C2	C1	Cl4	37.092		C2	C1	H6	111.373
Br3	C1	H5	106.518		Br3	C1	H6	107.020
Cl4	C2	H7	106.880		Cl4	C2	H8	107.359
H5	C1	H6	109.900		H7	C2	H8	109.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability