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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-3109.806464
Energy at 298.15K
HF Energy	-3109.806464
Nuclear repulsion energy	286.557650

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 PBEPBEultrafine/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'	3063	3013	7.03	37.84	0.06	0.12
2	A'	3048	2998	3.36	118.37	0.07	0.13
3	A'	1467	1443	1.74	13.95	0.73	0.85
4	A'	1463	1439	4.66	4.18	0.71	0.83
5	A'	1289	1267	3.45	16.12	0.59	0.75
6	A'	1196	1176	39.05	3.06	0.45	0.62
7	A'	1054	1037	1.29	9.00	0.73	0.84
8	A'	714	702	34.87	60.93	0.30	0.46
9	A'	622	612	58.94	14.24	0.24	0.39
10	A'	242	238	0.97	4.57	0.34	0.51
11	A'	187	184	8.27	0.15	0.29	0.44
12	A"	3138	3086	2.00	13.28	0.75	0.86
13	A"	3108	3057	0.84	87.49	0.75	0.86
14	A"	1265	1244	0.09	9.08	0.75	0.86
15	A"	1101	1082	2.63	0.42	0.75	0.86
16	A"	948	933	0.07	8.86	0.75	0.86
17	A"	752	739	4.65	0.04	0.75	0.86
18	A"	111	109	5.46	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12383.0 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12178.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.94100	0.03229	0.03160

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	0.000
C2	1.230	-0.226	0.000
Br3	-1.600	-0.495	0.000
Cl4	2.717	0.816	0.000
H5	-0.063	1.285	0.901
H6	-0.063	1.285	-0.901
H7	1.272	-0.860	0.897
H8	1.272	-0.860	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5167	1.9738	2.7218	1.0980	1.0980	2.1762	2.1762
C2	1.5167		2.8430	1.8161	2.1838	2.1838	1.0995	1.0995
Br3	1.9738	2.8430		4.5121	2.5185	2.5185	3.0308	3.0308
Cl4	2.7218	1.8161	4.5121		2.9602	2.9602	2.3886	2.3886
H5	1.0980	2.1838	2.5185	2.9602		1.8021	2.5266	3.1013
H6	1.0980	2.1838	2.5185	2.9602	1.8021		3.1013	2.5266
H7	2.1762	1.0995	3.0308	2.3886	2.5266	3.1013		1.7949
H8	2.1762	1.0995	3.0308	2.3886	3.1013	2.5266	1.7949

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	109.177	C1	C2	H7	111.578
C1	C2	H8	111.578	C2	C1	Br3	108.362
C2	C1	Cl4	39.066	C2	C1	H6	112.282
Br3	C1	H5	106.639	Br3	C1	H6	106.639
Cl4	C2	H7	107.457	Cl4	C2	H8	107.457
H5	C1	H6	110.295	H7	C2	H8	109.420

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.324
2	C	-0.409
3	Br	-0.109
4	Cl	-0.056
5	H	0.222
6	H	0.222
7	H	0.227
8	H	0.227

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

	x	y	z	Total
	-0.225	-0.069	0.000	0.235
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.774	-2.198	0.000
y	-2.198	-42.872	0.000
z	0.000	0.000	-43.144

Traceless
	x	y	z
x	-6.765	-2.198	0.000
y	-2.198	3.587	0.000
z	0.000	0.000	3.179

Polar
3z²-r²	6.357
x²-y²	-6.901
xy	-2.198
xz	0.000
yz	0.000

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

	x	y	z
x	10.539	2.014	0.000
y	2.014	6.414	0.000
z	0.000	0.000	5.218

<r²> (average value of r²) Å²

<r²>	286.568
(<r²>)^1/2	16.928

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-3109.803677
Energy at 298.15K
HF Energy	-3109.803677
Nuclear repulsion energy	303.135454

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 PBEPBEultrafine/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	3113	3062	2.15	46.50	0.75	0.86
2	A	3086	3035	1.97	86.62	0.75	0.86
3	A	3039	2989	10.06	149.50	0.05	0.10
4	A	3016	2966	10.28	128.09	0.20	0.34
5	A	1447	1423	2.10	8.24	0.65	0.79
6	A	1439	1415	10.26	17.37	0.75	0.86
7	A	1310	1288	25.57	6.27	0.75	0.86
8	A	1262	1241	47.47	1.86	0.58	0.73
9	A	1184	1164	4.52	19.92	0.75	0.86
10	A	1121	1103	1.68	6.63	0.74	0.85
11	A	1021	1004	2.10	4.04	0.66	0.80
12	A	915	899	9.42	7.15	0.44	0.61
13	A	846	832	23.01	1.33	0.73	0.85
14	A	662	651	20.18	8.60	0.40	0.57
15	A	562	552	11.42	13.48	0.19	0.32
16	A	379	372	8.39	2.57	0.72	0.84
17	A	237	233	1.33	1.16	0.32	0.48
18	A	98	97	0.48	1.27	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12367.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12163.2 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 PBEPBEultrafine/6-31G*

A	B	C
0.28712	0.04932	0.04394

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	1.125	-0.381
C2	1.291	0.913	0.399
Br3	-1.355	-0.229	0.036
Cl4	2.167	-0.588	-0.087
H5	-0.434	2.096	-0.111
H6	0.172	1.077	-1.466
H7	1.974	1.758	0.210
H8	1.094	0.842	1.479

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5160	1.9656	2.7708	1.1009	1.0986	2.1485	2.1723
C2	1.5160		2.9044	1.8040	2.1530	2.1808	1.1034	1.1002
Br3	1.9656	2.9044		3.5423	2.5054	2.5089	3.8811	3.0379
Cl4	2.7708	1.8040	3.5423		3.7371	2.9410	2.3721	2.3764
H5	1.1009	2.1530	2.5054	3.7371		1.8003	2.4528	2.5373
H6	1.0986	2.1808	2.5089	2.9410	1.8003		2.5531	3.0950
H7	2.1485	1.1034	3.8811	2.3721	2.4528	2.5531		1.7960
H8	2.1723	1.1002	3.0379	2.3764	2.5373	3.0950	1.7960

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	112.858	C1	C2	H7	109.196
C1	C2	H8	111.274	C2	C1	Br3	112.429
C2	C1	Cl4	36.867	C2	C1	H6	112.056
Br3	C1	H5	106.115	Br3	C1	H6	106.463
Cl4	C2	H7	106.859	Cl4	C2	H8	107.328
H5	C1	H6	109.867	H7	C2	H8	109.175

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.330
2	C	-0.404
3	Br	-0.097
4	Cl	-0.044
5	H	0.211
6	H	0.222
7	H	0.215
8	H	0.227

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

	x	y	z	Total
	0.290	2.710	0.125	2.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.040	2.866	0.435
y	2.866	-40.012	-0.116
z	0.435	-0.116	-42.751

Traceless
	x	y	z
x	-5.658	2.866	0.435
y	2.866	4.884	-0.116
z	0.435	-0.116	0.774

Polar
3z²-r²	1.549
x²-y²	-7.028
xy	2.866
xz	0.435
yz	-0.116

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

	x	y	z
x	8.359	0.183	-0.258
y	0.183	7.322	0.085
z	-0.258	0.085	5.412

<r²> (average value of r²) Å²

<r²>	222.456
(<r²>)^1/2	14.915

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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