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 B3PW91/TZVP

	hartrees
Energy at 0K	-3112.959214
Energy at 298.15K
HF Energy	-3112.959214
Nuclear repulsion energy	287.950779

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 B3PW91/TZVP

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'	3123	3012	7.37	29.12	0.06	0.11
2	A'	3111	3000	2.14	153.57	0.06	0.11
3	A'	1489	1436	1.81	9.65	0.75	0.85
4	A'	1483	1430	5.92	2.52	0.75	0.86
5	A'	1323	1275	2.05	18.69	0.57	0.73
6	A'	1236	1192	46.23	2.78	0.45	0.62
7	A'	1076	1038	1.16	10.01	0.73	0.84
8	A'	738	712	29.86	56.76	0.31	0.47
9	A'	642	619	61.63	14.29	0.28	0.44
10	A'	246	238	0.97	4.80	0.38	0.55
11	A'	191	185	8.22	0.18	0.43	0.60
12	A"	3198	3084	0.78	7.22	0.75	0.86
13	A"	3172	3059	0.48	90.72	0.75	0.86
14	A"	1293	1247	0.02	7.10	0.75	0.86
15	A"	1130	1089	2.49	0.08	0.75	0.86
16	A"	976	941	0.29	4.62	0.75	0.86
17	A"	772	744	3.33	0.03	0.75	0.86
18	A"	112	108	5.82	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12655.6 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 12203.8 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 B3PW91/TZVP

A	B	C
0.96264	0.03252	0.03184

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.233	-0.221	0.000
Br3	-1.591	-0.505	0.000
Cl4	2.697	0.841	0.000
H5	-0.066	1.262	0.891
H6	-0.066	1.262	-0.891
H7	1.290	-0.844	0.889
H8	1.290	-0.844	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5055	1.9624	2.7046	1.0867	1.0867	2.1604	2.1604
C2	1.5055		2.8387	1.8088	2.1632	2.1632	1.0874	1.0874
Br3	1.9624	2.8387		4.4951	2.4984	2.4984	3.0348	3.0348
Cl4	2.7046	1.8088	4.4951		2.9339	2.9339	2.3686	2.3686
H5	1.0867	2.1632	2.4984	2.9339		1.7819	2.5048	3.0730
H6	1.0867	2.1632	2.4984	2.9339	1.7819		3.0730	2.5048
H7	2.1604	1.0874	3.0348	2.3686	2.5048	3.0730		1.7785
H8	2.1604	1.0874	3.0348	2.3686	3.0730	2.5048	1.7785

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	109.039	C1	C2	H7	111.842
C1	C2	H8	111.842	C2	C1	Br3	109.173
C2	C1	Cl4	39.212	C2	C1	H6	112.116
Br3	C1	H5	106.484	Br3	C1	H6	106.484
Cl4	C2	H7	107.086	Cl4	C2	H8	107.086
H5	C1	H6	110.149	H7	C2	H8	109.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.207
2	C	-0.218
3	Br	-0.134
4	Cl	-0.133
5	H	0.171
6	H	0.171
7	H	0.175
8	H	0.175

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

	x	y	z	Total
	-0.091	-0.040	0.000	0.099
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.361	-2.362	0.000
y	-2.362	-43.338	0.000
z	0.000	0.000	-43.460

Traceless
	x	y	z
x	-6.962	-2.362	0.000
y	-2.362	3.573	0.000
z	0.000	0.000	3.390

Polar
3z²-r²	6.779
x²-y²	-7.023
xy	-2.362
xz	0.000
yz	0.000

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

	x	y	z
x	10.890	2.166	0.000
y	2.166	6.893	0.000
z	0.000	0.000	5.512

<r²> (average value of r²) Å²

<r²>	284.855
(<r²>)^1/2	16.878

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-3112.956067
Energy at 298.15K
HF Energy	-3112.956067
Nuclear repulsion energy	303.335319

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 B3PW91/TZVP

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	3173	3060	1.23	39.11	0.75	0.86
2	A	3151	3039	1.21	89.13	0.75	0.86
3	A	3101	2990	11.22	181.97	0.04	0.07
4	A	3082	2972	8.75	121.31	0.19	0.31
5	A	1466	1414	3.56	6.84	0.75	0.85
6	A	1458	1406	11.10	12.03	0.74	0.85
7	A	1339	1291	23.48	4.56	0.75	0.86
8	A	1297	1251	54.10	2.17	0.53	0.69
9	A	1214	1170	2.75	13.06	0.75	0.85
10	A	1147	1106	1.74	4.37	0.74	0.85
11	A	1048	1011	1.87	2.55	0.65	0.79
12	A	935	901	8.95	5.25	0.32	0.49
13	A	871	840	23.19	1.93	0.75	0.86
14	A	677	653	21.72	10.18	0.46	0.63
15	A	575	555	12.39	15.02	0.23	0.38
16	A	384	371	8.24	2.35	0.73	0.85
17	A	242	234	1.27	1.43	0.47	0.64
18	A	96	93	0.60	1.76	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12628.0 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 12177.2 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 B3PW91/TZVP

A	B	C
0.29751	0.04851	0.04352

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.014	1.096	-0.383
C2	1.282	0.899	0.401
Br3	-1.366	-0.225	0.035
Cl4	2.191	-0.574	-0.085
H5	-0.420	2.065	-0.138
H6	0.185	1.032	-1.455
H7	1.947	1.746	0.220
H8	1.088	0.819	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5045	1.9558	2.7602	1.0896	1.0873	2.1265	2.1590
C2	1.5045		2.9007	1.7982	2.1326	2.1606	1.0914	1.0881
Br3	1.9558	2.9007		3.5767	2.4836	2.4916	3.8594	3.0280
Cl4	2.7602	1.7982	3.5767		3.7130	2.9123	2.3527	2.3606
H5	1.0896	2.1326	2.4836	3.7130		1.7799	2.4149	2.5316
H6	1.0873	2.1606	2.4916	2.9123	1.7799		2.5335	3.0677
H7	2.1265	1.0914	3.8594	2.3527	2.4149	2.5335		1.7769
H8	2.1590	1.0881	3.0280	2.3606	2.5316	3.0677	1.7769

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	113.088	C1	C2	H7	108.970
C1	C2	H8	111.758	C2	C1	Br3	113.278
C2	C1	Cl4	36.819	C2	C1	H6	111.943
Br3	C1	H5	105.737	Br3	C1	H6	106.398
Cl4	C2	H7	106.438	Cl4	C2	H8	107.163
H5	C1	H6	109.691	H7	C2	H8	109.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.214
3	Br	-0.121
4	Cl	-0.119
5	H	0.159
6	H	0.171
7	H	0.162
8	H	0.175

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

	x	y	z	Total
	0.360	2.785	0.117	2.811
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.782	2.838	0.441
y	2.838	-40.388	-0.106
z	0.441	-0.106	-43.083

Traceless
	x	y	z
x	-6.046	2.838	0.441
y	2.838	5.045	-0.106
z	0.441	-0.106	1.001

Polar
3z²-r²	2.003
x²-y²	-7.394
xy	2.838
xz	0.441
yz	-0.106

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

	x	y	z
x	8.871	0.391	-0.293
y	0.391	7.754	0.016
z	-0.293	0.016	5.769

<r²> (average value of r²) Å²

<r²>	224.188
(<r²>)^1/2	14.973

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

using model chemistry: B3PW91/TZVP

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: B3PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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