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 HF/6-31G*

	hartrees
Energy at 0K	-3107.439130
Energy at 298.15K
HF Energy	-3107.439130
Nuclear repulsion energy	288.825463

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 HF/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'	3318	2981	13.11	35.38	0.10	0.17
2	A'	3308	2972	4.45	110.74	0.10	0.19
3	A'	1641	1474	0.28	16.17	0.75	0.85
4	A'	1634	1468	7.96	0.55	0.75	0.86
5	A'	1472	1323	3.33	14.70	0.53	0.69
6	A'	1365	1226	72.90	2.87	0.44	0.61
7	A'	1139	1023	1.53	7.73	0.72	0.84
8	A'	807	725	38.36	51.33	0.32	0.48
9	A'	686	616	86.26	12.37	0.28	0.44
10	A'	267	240	1.07	7.06	0.32	0.48
11	A'	213	191	8.31	0.30	0.29	0.45
12	A"	3396	3051	3.06	9.83	0.75	0.86
13	A"	3371	3028	0.90	91.64	0.75	0.86
14	A"	1419	1275	0.06	10.51	0.75	0.86
15	A"	1246	1120	1.72	0.28	0.75	0.86
16	A"	1071	962	0.26	7.61	0.75	0.86
17	A"	825	742	2.43	0.03	0.75	0.86
18	A"	119	107	7.58	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13647.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 12262.2 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 HF/6-31G*

A	B	C
0.96619	0.03269	0.03200

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.651	0.000
C2	1.232	-0.229	0.000
Br3	-1.593	-0.485	0.000
Cl4	2.702	0.801	0.000
H5	-0.060	1.263	0.883
H6	-0.060	1.263	-0.883
H7	1.275	-0.848	0.880
H8	1.275	-0.848	-0.880

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9562	2.7058	1.0764	1.0764	2.1553	2.1553
C2	1.5135		2.8364	1.7942	2.1618	2.1618	1.0773	1.0773
Br3	1.9562	2.8364		4.4828	2.4866	2.4866	3.0214	3.0214
Cl4	2.7058	1.7942	4.4828		2.9363	2.9363	2.3516	2.3516
H5	1.0764	2.1618	2.4866	2.9363		1.7668	2.4972	3.0573
H6	1.0764	2.1618	2.4866	2.9363	1.7668		3.0573	2.4972
H7	2.1553	1.0773	3.0214	2.3516	2.4972	3.0573		1.7608
H8	2.1553	1.0773	3.0214	2.3516	3.0573	2.4972	1.7608

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	109.486	C1	C2	H7	111.477
C1	C2	H8	111.477	C2	C1	Br3	109.004
C2	C1	Cl4	38.690	C2	C1	H6	112.072
Br3	C1	H5	106.529	Br3	C1	H6	106.529
Cl4	C2	H7	107.307	Cl4	C2	H8	107.307
H5	C1	H6	110.317	H7	C2	H8	109.610

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.312
2	C	-0.387
3	Br	-0.163
4	Cl	-0.091
5	H	0.238
6	H	0.238
7	H	0.238
8	H	0.238

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

	x	y	z	Total
	-0.128	-0.015	0.000	0.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.796	-2.698	0.000
y	-2.698	-43.529	0.000
z	0.000	0.000	-43.688

Traceless
	x	y	z
x	-8.187	-2.698	0.000
y	-2.698	4.213	0.000
z	0.000	0.000	3.974

Polar
3z²-r²	7.948
x²-y²	-8.267
xy	-2.698
xz	0.000
yz	0.000

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

	x	y	z
x	9.441	1.982	0.000
y	1.982	6.148	0.000
z	0.000	0.000	4.977

<r²> (average value of r²) Å²

<r²>	283.908
(<r²>)^1/2	16.850

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-3107.435789
Energy at 298.15K
HF Energy	-3107.435789
Nuclear repulsion energy	304.680836

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 HF/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	3373	3031	3.12	41.18	0.75	0.86
2	A	3352	3011	2.51	84.64	0.75	0.86
3	A	3299	2964	21.02	139.70	0.06	0.11
4	A	3279	2946	11.81	85.84	0.29	0.45
5	A	1628	1462	0.81	7.42	0.75	0.85
6	A	1617	1453	8.00	15.94	0.75	0.85
7	A	1481	1331	37.71	1.85	0.75	0.86
8	A	1432	1287	71.22	1.88	0.48	0.65
9	A	1337	1202	3.53	14.74	0.74	0.85
10	A	1259	1131	1.57	5.36	0.72	0.84
11	A	1124	1010	1.55	4.62	0.69	0.82
12	A	1019	915	10.84	6.34	0.46	0.63
13	A	956	859	20.70	2.12	0.69	0.82
14	A	730	656	33.00	15.72	0.42	0.59
15	A	612	550	21.79	23.31	0.22	0.36
16	A	417	375	9.78	2.96	0.69	0.82
17	A	259	233	1.36	1.17	0.31	0.47
18	A	107	96	0.83	1.49	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 13640.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 12255.6 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 HF/6-31G*

A	B	C
0.29890	0.04903	0.04399

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.098	-0.388
C2	1.282	0.892	0.408
Br3	-1.359	-0.224	0.036
Cl4	2.178	-0.571	-0.088
H5	-0.420	2.057	-0.143
H6	0.183	1.032	-1.448
H7	1.943	1.730	0.241
H8	1.076	0.803	1.462

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5134	1.9499	2.7519	1.0789	1.0767	2.1286	2.1549
C2	1.5134		2.8907	1.7860	2.1338	2.1615	1.0808	1.0777
Br3	1.9499	2.8907		3.5557	2.4730	2.4814	3.8426	3.0031
Cl4	2.7519	1.7860	3.5557		3.6953	2.8989	2.3368	2.3457
H5	1.0789	2.1338	2.4730	3.6953		1.7653	2.4160	2.5269
H6	1.0767	2.1615	2.4814	2.8989	1.7653		2.5382	3.0530
H7	2.1286	1.0808	3.8426	2.3368	2.4160	2.5382		1.7610
H8	2.1549	1.0777	3.0031	2.3457	2.5269	3.0530	1.7610

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	112.779	C1	C2	H7	109.141
C1	C2	H8	111.429	C2	C1	Br3	112.552
C2	C1	Cl4	36.754	C2	C1	H6	112.030
Br3	C1	H5	105.862	Br3	C1	H6	106.550
Cl4	C2	H7	106.598	Cl4	C2	H8	107.396
H5	C1	H6	109.958	H7	C2	H8	109.340

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.319
2	C	-0.385
3	Br	-0.147
4	Cl	-0.078
5	H	0.227
6	H	0.239
7	H	0.225
8	H	0.238

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

	x	y	z	Total
	0.365	3.043	0.120	3.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.560	3.077	0.530
y	3.077	-40.606	-0.152
z	0.530	-0.152	-43.244

Traceless
	x	y	z
x	-6.635	3.077	0.530
y	3.077	5.297	-0.152
z	0.530	-0.152	1.339

Polar
3z²-r²	2.677
x²-y²	-7.955
xy	3.077
xz	0.530
yz	-0.152

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

	x	y	z
x	7.741	0.235	-0.391
y	0.235	6.988	0.079
z	-0.391	0.079	5.152

<r²> (average value of r²) Å²

<r²>	222.448
(<r²>)^1/2	14.915

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

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: HF/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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