CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-3114.326530
Energy at 298.15K
HF Energy	-3114.326530
Nuclear repulsion energy	286.590847

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 B97D3/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3064	3022	8.61	41.02	0.04	0.07
2	A'	3047	3006	3.62	140.43	0.04	0.08
3	A'	1463	1443	2.92	4.93	0.75	0.86
4	A'	1457	1437	2.96	4.10	0.75	0.86
5	A'	1278	1261	1.92	17.45	0.52	0.68
6	A'	1196	1179	39.67	3.80	0.39	0.56
7	A'	1040	1026	0.81	7.36	0.75	0.86
8	A'	688	678	27.95	64.83	0.30	0.46
9	A'	596	588	69.73	17.09	0.25	0.40
10	A'	238	235	0.95	5.51	0.31	0.47
11	A'	190	187	7.32	0.41	0.26	0.41
12	A"	3137	3094	2.36	10.52	0.75	0.86
13	A"	3106	3063	0.90	79.27	0.75	0.86
14	A"	1264	1247	0.01	3.35	0.75	0.86
15	A"	1097	1082	2.11	0.05	0.75	0.86
16	A"	951	938	0.17	2.55	0.75	0.86
17	A"	755	745	3.10	0.02	0.75	0.86
18	A"	109	108	5.22	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12338.2 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12169.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/Def2TZVPP

A	B	C
0.95210	0.03225	0.03157

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.242	-0.208	0.000
Br3	-1.593	-0.525	0.000
Cl4	2.697	0.874	0.000
H5	-0.077	1.268	0.895
H6	-0.077	1.268	-0.895
H7	1.306	-0.830	0.892
H8	1.306	-0.830	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5103	1.9812	2.7065	1.0887	1.0887	2.1679	2.1679
C2	1.5103		2.8529	1.8131	2.1719	2.1719	1.0900	1.0900
Br3	1.9812	2.8529		4.5130	2.5127	2.5127	3.0489	3.0489
Cl4	2.7065	1.8131	4.5130		2.9420	2.9420	2.3739	2.3739
H5	1.0887	2.1719	2.5127	2.9420		1.7892	2.5133	3.0837
H6	1.0887	2.1719	2.5127	2.9420	1.7892		3.0837	2.5133
H7	2.1679	1.0900	3.0489	2.3739	2.5133	3.0837		1.7843
H8	2.1679	1.0900	3.0489	2.3739	3.0837	2.5133	1.7843

picture of 1-bromo-2-chloroethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	108.707	C1	C2	H7	111.949
C1	C2	H8	111.949	C2	C1	Br3	108.843
C2	C1	Cl4	39.385	C2	C1	H6	112.350
Br3	C1	H5	106.197	Br3	C1	H6	106.197
Cl4	C2	H7	107.061	Cl4	C2	H8	107.061
H5	C1	H6	110.512	H7	C2	H8	109.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.093
2	C	-0.031
3	Br	-0.139
4	Cl	-0.163
5	H	0.111
6	H	0.111
7	H	0.102
8	H	0.102

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.033	0.024	0.000	0.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.773	-2.307	0.000
y	-2.307	-43.298	0.000
z	0.000	0.000	-43.337

Traceless
	x	y	z
x	-6.455	-2.307	0.000
y	-2.307	3.257	0.000
z	0.000	0.000	3.198

Polar
3z²-r²	6.397
x²-y²	-6.475
xy	-2.307
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.128	2.105	0.000
y	2.105	7.877	0.000
z	0.000	0.000	6.513

<r²> (average value of r²) Å²

<r²>	286.852
(<r²>)^1/2	16.937

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-3114.323721
Energy at 298.15K
HF Energy	-3114.323721
Nuclear repulsion energy	302.243790

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 B97D3/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3110	3067	2.93	41.26	0.75	0.86
2	A	3081	3039	2.40	80.08	0.75	0.85
3	A	3037	2996	13.64	179.90	0.04	0.07
4	A	3012	2971	12.17	143.66	0.17	0.29
5	A	1440	1420	4.21	6.60	0.74	0.85
6	A	1433	1414	6.85	7.84	0.75	0.85
7	A	1300	1282	19.34	2.26	0.75	0.86
8	A	1258	1241	50.20	3.25	0.42	0.59
9	A	1178	1161	3.04	8.81	0.72	0.84
10	A	1118	1103	1.10	2.67	0.72	0.84
11	A	1013	999	1.99	1.59	0.73	0.84
12	A	908	895	9.22	4.32	0.30	0.47
13	A	849	837	19.84	1.23	0.75	0.85
14	A	641	632	24.01	8.29	0.40	0.57
15	A	541	533	12.58	15.52	0.18	0.30
16	A	378	372	8.59	2.51	0.68	0.81
17	A	239	236	1.40	1.57	0.36	0.53
18	A	96	95	0.49	1.41	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12314.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 12146.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/Def2TZVPP

A	B	C
0.29459	0.04827	0.04328

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.106	-0.386
C2	1.292	0.899	0.405
Br3	-1.371	-0.225	0.036
Cl4	2.193	-0.578	-0.086
H5	-0.416	2.075	-0.138
H6	0.192	1.035	-1.459
H7	1.962	1.746	0.227
H8	1.093	0.815	1.475

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5102	1.9717	2.7640	1.0921	1.0895	2.1335	2.1663
C2	1.5102		2.9140	1.7993	2.1431	2.1691	1.0946	1.0909
Br3	1.9717	2.9140		3.5838	2.4967	2.5034	3.8773	3.0371
Cl4	2.7640	1.7993	3.5838		3.7214	2.9143	2.3564	2.3636
H5	1.0921	2.1431	2.4967	3.7214		1.7879	2.4284	2.5428
H6	1.0895	2.1691	2.5034	2.9143	1.7879		2.5464	3.0772
H7	2.1335	1.0946	3.8773	2.3564	2.4284	2.5464		1.7828
H8	2.1663	1.0909	3.0371	2.3636	2.5428	3.0772	1.7828

picture of 1-bromo-2-chloroethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	112.973	C1	C2	H7	108.938
C1	C2	H8	111.770	C2	C1	Br3	112.957
C2	C1	Cl4	36.824	C2	C1	H6	112.081
Br3	C1	H5	105.531	Br3	C1	H6	106.109
Cl4	C2	H7	106.477	Cl4	C2	H8	107.174
H5	C1	H6	110.073	H7	C2	H8	109.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.021
3	Br	-0.127
4	Cl	-0.155
5	H	0.101
6	H	0.104
7	H	0.092
8	H	0.094

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.445	2.607	0.094	2.646
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.489	2.593	0.419
y	2.593	-40.418	-0.089
z	0.419	-0.089	-42.998

Traceless
	x	y	z
x	-5.781	2.593	0.419
y	2.593	4.826	-0.089
z	0.419	-0.089	0.956

Polar
3z²-r²	1.912
x²-y²	-7.071
xy	2.593
xz	0.419
yz	-0.089

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.050	0.278	-0.188
y	0.278	8.570	0.038
z	-0.188	0.038	6.779

<r²> (average value of r²) Å²

<r²>	225.245
(<r²>)^1/2	15.008

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂BrCH₂Cl (1-bromo-2-chloroethane)