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 TPSSh/6-31G**

	hartrees
Energy at 0K	-3110.415185
Energy at 298.15K
HF Energy	-3110.415185
Nuclear repulsion energy	287.437031

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 TPSSh/6-31G**

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'	3132	3003	8.04	39.63	0.07	0.12
2	A'	3119	2991	3.45	121.90	0.07	0.13
3	A'	1514	1452	0.78	14.71	0.74	0.85
4	A'	1507	1445	4.62	1.98	0.72	0.84
5	A'	1320	1266	3.26	15.25	0.59	0.74
6	A'	1228	1177	46.96	2.61	0.44	0.61
7	A'	1068	1024	1.28	8.95	0.75	0.85
8	A'	722	692	36.86	57.67	0.30	0.46
9	A'	630	604	65.31	13.20	0.25	0.40
10	A'	243	233	1.04	5.02	0.34	0.50
11	A'	185	177	8.99	0.16	0.29	0.45
12	A"	3212	3080	2.55	12.36	0.75	0.86
13	A"	3185	3053	0.93	90.04	0.75	0.86
14	A"	1299	1246	0.07	8.65	0.75	0.86
15	A"	1126	1079	2.20	0.40	0.75	0.86
16	A"	971	931	0.09	8.45	0.75	0.86
17	A"	763	731	3.59	0.03	0.75	0.86
18	A"	111	106	6.17	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12667.3 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12144.1 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 TPSSh/6-31G**

A	B	C
0.94545	0.03248	0.03179

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.663	0.000
C2	1.224	-0.229	0.000
Br3	-1.595	-0.493	0.000
Cl4	2.711	0.811	0.000
H5	-0.066	1.277	0.896
H6	-0.066	1.277	-0.896
H7	1.267	-0.853	0.892
H8	1.267	-0.853	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5144	1.9697	2.7150	1.0882	1.0882	2.1677	2.1677
C2	1.5144		2.8316	1.8144	2.1760	2.1760	1.0895	1.0895
Br3	1.9697	2.8316		4.4992	2.5049	2.5049	3.0199	3.0199
Cl4	2.7150	1.8144	4.4992		2.9547	2.9547	2.3765	2.3765
H5	1.0882	2.1760	2.5049	2.9547		1.7913	2.5129	3.0840
H6	1.0882	2.1760	2.5049	2.9547	1.7913		3.0840	2.5129
H7	2.1677	1.0895	3.0199	2.3765	2.5129	3.0840		1.7843
H8	2.1677	1.0895	3.0199	2.3765	3.0840	2.5129	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	108.963	C1	C2	H7	111.667
C1	C2	H8	111.667	C2	C1	Br3	108.014
C2	C1	Cl4	39.198	C2	C1	H6	112.422
Br3	C1	H5	106.399	Br3	C1	H6	106.399
Cl4	C2	H7	107.197	Cl4	C2	H8	107.197
H5	C1	H6	110.776	H7	C2	H8	109.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.243
2	C	-0.330
3	Br	-0.133
4	Cl	-0.077
5	H	0.193
6	H	0.193
7	H	0.198
8	H	0.198

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

	x	y	z	Total
	-0.210	-0.052	0.000	0.216
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.321	2.014	0.000
y	2.014	6.384	0.000
z	0.000	0.000	5.182

<r²> (average value of r²) Å²

<r²>	285.099
(<r²>)^1/2	16.885

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G**

	hartrees
Energy at 0K	-3110.412033
Energy at 298.15K
HF Energy	-3110.412033
Nuclear repulsion energy	304.389196

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 TPSSh/6-31G**

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	3187	3055	2.75	46.56	0.75	0.86
2	A	3162	3032	2.27	89.06	0.75	0.86
3	A	3108	2980	12.77	155.60	0.05	0.10
4	A	3087	2960	10.93	119.87	0.22	0.35
5	A	1493	1431	1.03	7.32	0.67	0.80
6	A	1484	1422	7.75	16.83	0.75	0.86
7	A	1343	1287	27.25	4.31	0.75	0.86
8	A	1296	1243	53.21	1.56	0.55	0.71
9	A	1210	1160	3.96	17.61	0.74	0.85
10	A	1147	1100	1.51	6.19	0.73	0.85
11	A	1037	994	1.79	3.90	0.74	0.85
12	A	934	896	9.34	6.42	0.46	0.63
13	A	866	830	20.97	1.34	0.72	0.84
14	A	670	642	23.50	10.20	0.40	0.57
15	A	570	547	13.47	15.26	0.20	0.33
16	A	379	364	8.91	2.61	0.72	0.84
17	A	235	225	1.27	1.08	0.33	0.50
18	A	98	94	0.58	1.27	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12652.7 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12130.2 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 TPSSh/6-31G**

A	B	C
0.28767	0.04986	0.04439

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

Geometric Data calculated at TPSSh/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.125	-0.384
C2	1.284	0.914	0.403
Br3	-1.347	-0.229	0.036
Cl4	2.155	-0.586	-0.088
H5	-0.438	2.085	-0.117
H6	0.171	1.070	-1.459
H7	1.969	1.746	0.217
H8	1.085	0.834	1.471

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5146	1.9606	2.7620	1.0912	1.0888	2.1432	2.1651
C2	1.5146		2.8922	1.8020	2.1468	2.1747	1.0933	1.0901
Br3	1.9606	2.8922		3.5224	2.4906	2.4955	3.8635	3.0173
Cl4	2.7620	1.8020	3.5224		3.7228	2.9258	2.3591	2.3644
H5	1.0912	2.1468	2.4906	3.7228		1.7892	2.4534	2.5313
H6	1.0888	2.1747	2.4955	2.9258	1.7892		2.5487	3.0785
H7	2.1432	1.0933	3.8635	2.3591	2.4534	2.5487		1.7851
H8	2.1651	1.0901	3.0173	2.3644	2.5313	3.0785	1.7851

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	112.479	C1	C2	H7	109.467
C1	C2	H8	111.410	C2	C1	Br3	112.017
C2	C1	Cl4	37.076	C2	C1	H6	112.261
Br3	C1	H5	105.845	Br3	C1	H6	106.295
Cl4	C2	H7	106.554	Cl4	C2	H8	107.095
H5	C1	H6	110.313	H7	C2	H8	109.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.249
2	C	-0.325
3	Br	-0.119
4	Cl	-0.062
5	H	0.181
6	H	0.193
7	H	0.184
8	H	0.197

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

	x	y	z	Total
	0.316	2.843	0.126	2.863
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.204	0.197	-0.287
y	0.197	7.293	0.084
z	-0.287	0.084	5.376

<r²> (average value of r²) Å²

<r²>	220.563
(<r²>)^1/2	14.851

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

using model chemistry: TPSSh/6-31G**

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: TPSSh/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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