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(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CCSD(T)=FULL/cc-pVTZ

	hartrees
Energy at 0K	-3111.024572
Energy at 298.15K
HF Energy	-3110.079083
Nuclear repulsion energy	290.163574

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(T)=FULL/cc-pVTZ

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

A	B	C
0.96722	0.03306	0.03236

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.222	-0.237	0.000
Br3	-1.585	-0.478	0.000
Cl4	2.688	0.794	0.000
H5	-0.046	1.261	0.887
H6	-0.046	1.261	-0.887
H7	1.260	-0.859	0.885
H8	1.260	-0.859	-0.885

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5062	1.9413	2.6927	1.0819	1.0819	2.1513	2.1513
C2	1.5062		2.8167	1.7930	2.1543	2.1543	1.0825	1.0825
Br3	1.9413	2.8167		4.4584	2.4858	2.4858	3.0030	3.0030
Cl4	2.6927	1.7930	4.4584		2.9126	2.9126	2.3577	2.3577
H5	1.0819	2.1543	2.4858	2.9126		1.7734	2.4905	3.0565
H6	1.0819	2.1543	2.4858	2.9126	1.7734		3.0565	2.4905
H7	2.1513	1.0825	3.0030	2.3577	2.4905	3.0565		1.7705
H8	2.1513	1.0825	3.0030	2.3577	3.0565	2.4905	1.7705

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	109.096		C1	C2	H7	111.359
C1	C2	H8	111.359		C2	C1	Br3	108.924
C2	C1	Cl4	38.994		C2	C1	H6	111.641
Br3	C1	H5	107.168		Br3	C1	H6	107.168
Cl4	C2	H7	107.573		Cl4	C2	H8	107.573
H5	C1	H6	110.087		H7	C2	H8	109.729

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD(T)=FULL/cc-pVTZ

	hartrees
Energy at 0K	-3111.021972
Energy at 298.15K
HF Energy	-3110.075500
Nuclear repulsion energy	306.893740

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(T)=FULL/cc-pVTZ

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

A	B	C
0.29538	0.05044	0.04503

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	1.103	-0.386
C2	1.272	0.902	0.405
Br3	-1.339	-0.225	0.036
Cl4	2.144	-0.577	-0.087
H5	-0.429	2.066	-0.144
H6	0.191	1.037	-1.451
H7	1.944	1.736	0.229
H8	1.064	0.820	1.465

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5065	1.9372	2.7350	1.0843	1.0827	2.1294	2.1514
C2	1.5065		2.8680	1.7858	2.1331	2.1525	1.0854	1.0831
Br3	1.9372	2.8680		3.5029	2.4719	2.4796	3.8292	2.9854
Cl4	2.7350	1.7858	3.5029		3.6888	2.8774	2.3427	2.3506
H5	1.0843	2.1331	2.4719	3.6888		1.7753	2.4248	2.5242
H6	1.0827	2.1525	2.4796	2.8774	1.7753		2.5265	3.0521
H7	2.1294	1.0854	3.8292	2.3427	2.4248	2.5265		1.7722
H8	2.1514	1.0831	2.9854	2.3506	2.5242	3.0521	1.7722

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	Cl4	112.071		C1	C2	H7	109.412
C1	C2	H8	111.306		C2	C1	Br3	112.178
C2	C1	Cl4	37.235		C2	C1	H6	111.424
Br3	C1	H5	106.336		Br3	C1	H6	106.959
Cl4	C2	H7	106.808		Cl4	C2	H8	107.495
H5	C1	H6	110.021		H7	C2	H8	109.621

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability