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-pVTZ

	hartrees
Energy at 0K	-3113.271331
Energy at 298.15K
HF Energy	-3113.271331
Nuclear repulsion energy	289.609168

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-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'	3130	2999	5.99	30.49	0.03	0.06
2	A'	3117	2987	2.07	140.20	0.03	0.05
3	A'	1491	1429	2.92	4.24	0.74	0.85
4	A'	1486	1424	5.61	2.22	0.74	0.85
5	A'	1315	1259	1.31	21.04	0.32	0.49
6	A'	1227	1175	35.35	3.45	0.24	0.39
7	A'	1084	1038	1.09	4.45	0.70	0.82
8	A'	753	721	28.28	51.94	0.24	0.39
9	A'	658	630	56.91	15.68	0.21	0.35
10	A'	250	240	0.81	4.53	0.21	0.34
11	A'	192	184	7.08	0.22	0.17	0.29
12	A"	3203	3069	0.12	6.32	0.75	0.86
13	A"	3175	3042	0.21	69.00	0.75	0.86
14	A"	1294	1240	0.02	2.35	0.75	0.86
15	A"	1128	1081	1.56	0.02	0.75	0.86
16	A"	977	936	0.13	0.90	0.75	0.86
17	A"	767	735	3.18	0.00	0.75	0.86
18	A"	110	105	5.48	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12678.1 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 12146.9 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-pVTZ

A	B	C
0.96728	0.03293	0.03224

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.228	-0.225	0.000
Br3	-1.584	-0.494	0.000
Cl4	2.684	0.822	0.000
H5	-0.062	1.260	0.889
H6	-0.062	1.260	-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		1.5033	1.9487	2.6900	1.0847	1.0847	2.1562	2.1562
C2	1.5033		2.8252	1.7934	2.1588	2.1588	1.0855	1.0855
Br3	1.9487	2.8252		4.4663	2.4867	2.4867	3.0205	3.0205
Cl4	2.6900	1.7934	4.4663		2.9188	2.9188	2.3552	2.3552
H5	1.0847	2.1588	2.4867	2.9188		1.7775	2.5002	3.0667
H6	1.0847	2.1588	2.4867	2.9188	1.7775		3.0667	2.5002
H7	2.1562	1.0855	3.0205	2.3552	2.5002	3.0667		1.7741
H8	2.1562	1.0855	3.0205	2.3552	3.0667	2.5002	1.7741

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	109.049	C1	C2	H7	111.778
C1	C2	H8	111.778	C2	C1	Br3	109.170
C2	C1	Cl4	39.064	C2	C1	H6	112.042
Br3	C1	H5	106.622	Br3	C1	H6	106.622
Cl4	C2	H7	107.212	Cl4	C2	H8	107.212
H5	C1	H6	110.046	H7	C2	H8	109.602

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.381
2	C	-0.140
3	Br	-0.094
4	Cl	-0.301
5	H	0.231
6	H	0.231
7	H	0.226
8	H	0.226

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

	x	y	z	Total
	-0.060	-0.017	0.000	0.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.051	-2.280	0.000
y	-2.280	-43.410	0.000
z	0.000	0.000	-43.491

Traceless
	x	y	z
x	-6.601	-2.280	0.000
y	-2.280	3.361	0.000
z	0.000	0.000	3.240

Polar
3z²-r²	6.479
x²-y²	-6.641
xy	-2.280
xz	0.000
yz	0.000

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

	x	y	z
x	12.366	1.686	0.000
y	1.686	8.598	0.000
z	0.000	0.000	7.519

<r²> (average value of r²) Å²

<r²>	281.709
(<r²>)^1/2	16.784

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-3113.268457
Energy at 298.15K
HF Energy	-3113.268457
Nuclear repulsion energy	305.421472

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-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	3179	3046	0.57	35.15	0.75	0.86
2	A	3157	3025	0.69	71.83	0.75	0.86
3	A	3109	2979	10.66	177.92	0.03	0.06
4	A	3091	2962	8.20	107.40	0.16	0.28
5	A	1470	1408	5.08	4.66	0.75	0.86
6	A	1462	1401	9.91	6.26	0.74	0.85
7	A	1333	1277	17.03	1.75	0.27	0.43
8	A	1294	1240	45.52	4.11	0.31	0.47
9	A	1215	1164	1.48	5.00	0.72	0.84
10	A	1149	1101	0.75	1.23	0.66	0.80
11	A	1054	1010	2.30	0.92	0.72	0.84
12	A	938	899	8.47	3.85	0.17	0.29
13	A	875	839	20.56	1.30	0.73	0.84
14	A	689	660	18.98	8.64	0.26	0.41
15	A	590	565	10.61	17.59	0.12	0.21
16	A	386	370	7.12	1.49	0.69	0.82
17	A	241	231	1.29	1.23	0.21	0.34
18	A	95	91	0.54	0.88	0.63	0.77

Unscaled Zero Point Vibrational Energy (zpe) 12663.6 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 12133.0 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-pVTZ

A	B	C
0.29942	0.04939	0.04426

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.093	-0.382
C2	1.278	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	0.222
H8	1.083	0.813	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5026	1.9428	2.7419	1.0874	1.0853	2.1254	2.1554
C2	1.5026		2.8830	1.7841	2.1313	2.1563	1.0891	1.0862
Br3	1.9428	2.8830		3.5424	2.4725	2.4795	3.8420	3.0101
Cl4	2.7419	1.7841	3.5424		3.6946	2.8934	2.3400	2.3470
H5	1.0874	2.1313	2.4725	3.6946		1.7768	2.4168	2.5296
H6	1.0853	2.1563	2.4795	2.8934	1.7768		2.5306	3.0616
H7	2.1254	1.0891	3.8420	2.3400	2.4168	2.5306		1.7737
H8	2.1554	1.0862	3.0101	2.3470	2.5296	3.0616	1.7737

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	112.799	C1	C2	H7	109.144
C1	C2	H8	111.724	C2	C1	Br3	112.978
C2	C1	Cl4	36.857	C2	C1	H6	111.850
Br3	C1	H5	105.883	Br3	C1	H6	106.470
Cl4	C2	H7	106.543	Cl4	C2	H8	107.198
H5	C1	H6	109.721	H7	C2	H8	109.253

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.387
2	C	-0.145
3	Br	-0.066
4	Cl	-0.260
5	H	0.193
6	H	0.233
7	H	0.189
8	H	0.243

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

	x	y	z	Total
	0.370	2.639	0.100	2.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.744	2.662	0.471
y	2.662	-40.512	-0.098
z	0.471	-0.098	-43.157

Traceless
	x	y	z
x	-5.909	2.662	0.471
y	2.662	4.939	-0.098
z	0.471	-0.098	0.971

Polar
3z²-r²	1.941
x²-y²	-7.232
xy	2.662
xz	0.471
yz	-0.098

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

	x	y	z
x	10.659	0.157	-0.143
y	0.157	9.098	0.033
z	-0.143	0.033	7.708

<r²> (average value of r²) Å²

<r²>	221.097
(<r²>)^1/2	14.869

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

using model chemistry: mPW1PW91/aug-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/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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