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/aug-cc-pVDZ

	hartrees
Energy at 0K	-3113.164596
Energy at 298.15K
HF Energy	-3113.164596
Nuclear repulsion energy	288.607070

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/aug-cc-pVDZ

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'	3137	3006	6.57	27.96	0.03	0.06
2	A'	3126	2995	2.00	142.38	0.03	0.05
3	A'	1468	1407	0.68	5.60	0.74	0.85
4	A'	1459	1399	7.85	0.45	0.74	0.85
5	A'	1302	1247	0.88	21.31	0.35	0.52
6	A'	1210	1159	36.61	2.50	0.26	0.42
7	A'	1092	1046	1.14	4.87	0.70	0.82
8	A'	752	721	30.17	52.81	0.24	0.39
9	A'	655	627	59.13	16.30	0.22	0.36
10	A'	251	241	0.78	4.75	0.22	0.36
11	A'	194	186	7.25	0.21	0.20	0.33
12	A"	3219	3085	0.24	5.71	0.75	0.86
13	A"	3194	3061	0.23	71.68	0.75	0.86
14	A"	1280	1226	0.02	2.39	0.75	0.86
15	A"	1116	1070	1.55	0.03	0.75	0.86
16	A"	970	930	0.13	1.03	0.75	0.86
17	A"	762	730	2.95	0.00	0.75	0.86
18	A"	110	106	5.65	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12648.5 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12121.1 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/aug-cc-pVDZ

A	B	C
0.95714	0.03274	0.03204

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.230	-0.228	0.000
Br3	-1.589	-0.495	0.000
Cl4	2.693	0.824	0.000
H5	-0.060	1.265	0.896
H6	-0.060	1.265	-0.896
H7	1.284	-0.853	0.895
H8	1.284	-0.853	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5083	1.9549	2.6987	1.0923	1.0923	2.1660	2.1660
C2	1.5083		2.8317	1.8015	2.1678	2.1678	1.0930	1.0930
Br3	1.9549	2.8317		4.4800	2.4979	2.4979	3.0300	3.0300
Cl4	2.6987	1.8015	4.4800		2.9284	2.9284	2.3662	2.3662
H5	1.0923	2.1678	2.4979	2.9284		1.7928	2.5089	3.0828
H6	1.0923	2.1678	2.4979	2.9284	1.7928		3.0828	2.5089
H7	2.1660	1.0930	3.0300	2.3662	2.5089	3.0828		1.7901
H8	2.1660	1.0930	3.0300	2.3662	3.0828	2.5089	1.7901

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	108.926	C1	C2	H7	111.754
C1	C2	H8	111.754	C2	C1	Br3	109.022
C2	C1	Cl4	39.157	C2	C1	H6	111.943
Br3	C1	H5	106.670	Br3	C1	H6	106.670
Cl4	C2	H7	107.117	Cl4	C2	H8	107.117
H5	C1	H6	110.304	H7	C2	H8	109.948

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.012
2	C	0.097
3	Br	0.213
4	Cl	-0.077
5	H	-0.077
6	H	-0.077
7	H	-0.045
8	H	-0.045

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

	x	y	z	Total
	-0.061	-0.018	0.000	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.283	-2.310	0.000
y	-2.310	-43.512	0.000
z	0.000	0.000	-43.655

Traceless
	x	y	z
x	-6.700	-2.310	0.000
y	-2.310	3.457	0.000
z	0.000	0.000	3.243

Polar
3z²-r²	6.485
x²-y²	-6.771
xy	-2.310
xz	0.000
yz	0.000

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

	x	y	z
x	12.310	1.765	0.000
y	1.765	8.436	0.000
z	0.000	0.000	7.320

<r²> (average value of r²) Å²

<r²>	283.390
(<r²>)^1/2	16.834

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-3113.161675
Energy at 298.15K
HF Energy	-3113.161675
Nuclear repulsion energy	304.667467

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/aug-cc-pVDZ

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	3195	3062	0.67	37.45	0.75	0.86
2	A	3174	3042	0.75	74.15	0.75	0.86
3	A	3116	2986	11.42	175.80	0.03	0.06
4	A	3099	2970	9.02	110.28	0.15	0.26
5	A	1445	1385	3.34	3.70	0.75	0.86
6	A	1435	1375	12.18	7.27	0.74	0.85
7	A	1319	1264	17.06	1.82	0.31	0.47
8	A	1277	1224	46.87	3.65	0.38	0.55
9	A	1208	1158	1.38	5.29	0.70	0.82
10	A	1136	1088	0.88	1.26	0.69	0.81
11	A	1058	1014	2.39	1.13	0.69	0.82
12	A	933	894	8.14	3.85	0.17	0.29
13	A	867	831	20.85	1.34	0.74	0.85
14	A	688	660	19.40	9.19	0.26	0.41
15	A	587	563	11.50	17.54	0.13	0.23
16	A	389	373	7.54	1.66	0.69	0.82
17	A	243	233	1.28	1.19	0.23	0.37
18	A	96	92	0.55	0.95	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12633.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12106.4 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/aug-cc-pVDZ

A	B	C
0.29578	0.04934	0.04416

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.100	-0.384
C2	1.280	0.900	0.403
Br3	-1.355	-0.225	0.036
Cl4	2.169	-0.576	-0.086
H5	-0.426	2.073	-0.133
H6	0.185	1.038	-1.461
H7	1.953	1.745	0.216
H8	1.084	0.819	1.476

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5069	1.9483	2.7498	1.0950	1.0929	2.1333	2.1653
C2	1.5069		2.8884	1.7915	2.1386	2.1653	1.0965	1.0937
Br3	1.9483	2.8884		3.5435	2.4839	2.4912	3.8546	3.0185
Cl4	2.7498	1.7915	3.5435		3.7091	2.9034	2.3512	2.3590
H5	1.0950	2.1386	2.4839	3.7091		1.7914	2.4273	2.5373
H6	1.0929	2.1653	2.4912	2.9034	1.7914		2.5372	3.0783
H7	2.1333	1.0965	3.8546	2.3512	2.4273	2.5372		1.7886
H8	2.1653	1.0937	3.0185	2.3590	2.5373	3.0783	1.7886

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	112.668	C1	C2	H7	109.041
C1	C2	H8	111.752	C2	C1	Br3	112.808
C2	C1	Cl4	36.955	C2	C1	H6	111.804
Br3	C1	H5	105.982	Br3	C1	H6	106.585
Cl4	C2	H7	106.507	Cl4	C2	H8	107.204
H5	C1	H6	109.924	H7	C2	H8	109.502

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.042
2	C	0.031
3	Br	0.237
4	Cl	-0.052
5	H	-0.071
6	H	-0.069
7	H	-0.019
8	H	-0.016

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

	x	y	z	Total
	0.382	2.710	0.102	2.739
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.943	2.733	0.485
y	2.733	-40.522	-0.106
z	0.485	-0.106	-43.271

Traceless
	x	y	z
x	-6.046	2.733	0.485
y	2.733	5.084	-0.106
z	0.485	-0.106	0.962

Polar
3z²-r²	1.923
x²-y²	-7.420
xy	2.733
xz	0.485
yz	-0.106

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

	x	y	z
x	10.540	0.181	-0.165
y	0.181	9.004	0.033
z	-0.165	0.033	7.517

<r²> (average value of r²) Å²

<r²>	221.736
(<r²>)^1/2	14.891

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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