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 mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-3113.269497
Energy at 298.15K
HF Energy	-3113.269497
Nuclear repulsion energy	289.598040

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 mPW1PW91/cc-pVTZ

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'	3131	3003	7.04	30.53	0.04	0.08
2	A'	3118	2991	2.37	141.10	0.04	0.08
3	A'	1493	1432	3.34	5.93	0.75	0.86
4	A'	1487	1427	5.14	3.89	0.75	0.86
5	A'	1316	1263	1.17	14.87	0.55	0.71
6	A'	1228	1178	36.75	2.55	0.38	0.55
7	A'	1084	1040	1.11	6.06	0.75	0.85
8	A'	755	724	27.95	46.29	0.27	0.43
9	A'	659	632	55.86	14.36	0.24	0.38
10	A'	250	240	0.84	4.12	0.30	0.46
11	A'	192	184	7.12	0.16	0.32	0.49
12	A"	3203	3073	0.62	7.29	0.75	0.86
13	A"	3175	3046	0.39	77.72	0.75	0.86
14	A"	1295	1242	0.02	2.98	0.75	0.86
15	A"	1129	1083	2.00	0.06	0.75	0.86
16	A"	977	938	0.22	3.19	0.75	0.86
17	A"	768	737	3.72	0.01	0.75	0.86
18	A"	110	106	5.59	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12685.7 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 12168.1 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 mPW1PW91/cc-pVTZ

A	B	C
0.96794	0.03293	0.03223

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.640	0.000
C2	1.230	-0.225	0.000
Br3	-1.584	-0.494	0.000
Cl4	2.684	0.823	0.000
H5	-0.061	1.259	0.889
H6	-0.061	1.259	-0.889
H7	1.282	-0.849	0.887
H8	1.282	-0.849	-0.887

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5036	1.9485	2.6900	1.0847	1.0847	2.1562	2.1562
C2	1.5036		2.8266	1.7926	2.1587	2.1587	1.0856	1.0856
Br3	1.9485	2.8266		4.4667	2.4867	2.4867	3.0215	3.0215
Cl4	2.6900	1.7926	4.4667		2.9182	2.9182	2.3552	2.3552
H5	1.0847	2.1587	2.4867	2.9182		1.7771	2.5004	3.0666
H6	1.0847	2.1587	2.4867	2.9182	1.7771		3.0666	2.5004
H7	2.1562	1.0856	3.0215	2.3552	2.5004	3.0666		1.7736
H8	2.1562	1.0856	3.0215	2.3552	3.0666	2.5004	1.7736

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	109.077	C1	C2	H7	111.752
C1	C2	H8	111.752	C2	C1	Br3	109.254
C2	C1	Cl4	39.036	C2	C1	H6	112.013
Br3	C1	H5	106.638	Br3	C1	H6	106.638
Cl4	C2	H7	107.256	Cl4	C2	H8	107.256
H5	C1	H6	109.994	H7	C2	H8	109.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.139
2	C	-0.095
3	Br	-0.126
4	Cl	-0.165
5	H	0.130
6	H	0.130
7	H	0.132
8	H	0.132

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

	x	y	z	Total
	-0.037	-0.011	0.000	0.039
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.888	-2.254	0.000
y	-2.254	-43.218	0.000
z	0.000	0.000	-43.315

Traceless
	x	y	z
x	-6.621	-2.254	0.000
y	-2.254	3.384	0.000
z	0.000	0.000	3.238

Polar
3z²-r²	6.475
x²-y²	-6.670
xy	-2.254
xz	0.000
yz	0.000

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

	x	y	z
x	11.299	1.964	0.000
y	1.964	7.320	0.000
z	0.000	0.000	5.944

<r²> (average value of r²) Å²

<r²>	281.651
(<r²>)^1/2	16.782

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-3113.266626
Energy at 298.15K
HF Energy	-3113.266626
Nuclear repulsion energy	305.424339

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 mPW1PW91/cc-pVTZ

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	3180	3050	1.13	36.95	0.75	0.86
2	A	3157	3028	1.09	78.39	0.75	0.86
3	A	3110	2983	11.31	168.88	0.03	0.06
4	A	3091	2965	8.76	112.46	0.18	0.30
5	A	1471	1411	4.84	5.83	0.75	0.86
6	A	1464	1404	9.50	7.84	0.74	0.85
7	A	1334	1280	17.87	1.78	0.72	0.84
8	A	1295	1242	46.02	2.62	0.45	0.62
9	A	1215	1166	1.96	7.98	0.72	0.84
10	A	1150	1103	1.08	3.04	0.72	0.84
11	A	1054	1011	2.13	1.63	0.71	0.83
12	A	939	900	9.21	4.52	0.35	0.52
13	A	876	840	21.17	1.54	0.75	0.86
14	A	690	662	18.97	8.15	0.36	0.53
15	A	591	566	10.83	15.24	0.16	0.27
16	A	387	371	7.04	1.96	0.72	0.83
17	A	242	232	1.27	1.30	0.44	0.61
18	A	96	92	0.55	1.40	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12670.2 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 12153.2 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 mPW1PW91/cc-pVTZ

A	B	C
0.29950	0.04939	0.04426

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

Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.093	-0.382
C2	1.279	0.894	0.401
Br3	-1.354	-0.224	0.036
Cl4	2.169	-0.573	-0.086
H5	-0.423	2.060	-0.138
H6	0.184	1.029	-1.452
H7	1.945	1.736	0.221
H8	1.084	0.814	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5029	1.9427	2.7419	1.0875	1.0853	2.1254	2.1553
C2	1.5029		2.8835	1.7834	2.1320	2.1560	1.0892	1.0862
Br3	1.9427	2.8835		3.5424	2.4727	2.4794	3.8423	3.0112
Cl4	2.7419	1.7834	3.5424		3.6947	2.8931	2.3400	2.3471
H5	1.0875	2.1320	2.4727	3.6947		1.7766	2.4169	2.5296
H6	1.0853	2.1560	2.4794	2.8931	1.7766		2.5299	3.0613
H7	2.1254	1.0892	3.8423	2.3400	2.4169	2.5299		1.7733
H8	2.1553	1.0862	3.0112	2.3471	2.5296	3.0613	1.7733

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	112.817	C1	C2	H7	109.116
C1	C2	H8	111.692	C2	C1	Br3	113.005
C2	C1	Cl4	36.836	C2	C1	H6	111.803
Br3	C1	H5	105.899	Br3	C1	H6	106.471
Cl4	C2	H7	106.586	Cl4	C2	H8	107.249
H5	C1	H6	109.696	H7	C2	H8	109.204

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.143
2	C	-0.101
3	Br	-0.109
4	Cl	-0.147
5	H	0.120
6	H	0.127
7	H	0.122
8	H	0.130

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

	x	y	z	Total
	0.386	2.663	0.101	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.440	2.647	0.436
y	2.647	-40.402	-0.097
z	0.436	-0.097	-42.971

Traceless
	x	y	z
x	-5.754	2.647	0.436
y	2.647	4.804	-0.097
z	0.436	-0.097	0.950

Polar
3z²-r²	1.901
x²-y²	-7.038
xy	2.647
xz	0.436
yz	-0.097

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

	x	y	z
x	9.346	0.278	-0.204
y	0.278	8.055	0.039
z	-0.204	0.039	6.242

<r²> (average value of r²) Å²

<r²>	220.982
(<r²>)^1/2	14.865

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

using model chemistry: mPW1PW91/cc-pVTZ

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: mPW1PW91/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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