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/TZVP

	hartrees
Energy at 0K	-3113.206301
Energy at 298.15K
HF Energy	-3113.206301
Nuclear repulsion energy	288.725520

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/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'	3140	2996	7.29	28.62	0.06	0.11
2	A'	3128	2984	2.10	151.50	0.06	0.11
3	A'	1496	1428	1.81	9.74	0.74	0.85
4	A'	1491	1422	6.22	2.46	0.75	0.86
5	A'	1333	1271	1.99	18.05	0.57	0.73
6	A'	1244	1187	46.64	2.64	0.45	0.62
7	A'	1086	1036	1.21	9.42	0.73	0.85
8	A'	751	717	30.34	52.91	0.31	0.47
9	A'	653	623	59.98	14.09	0.28	0.44
10	A'	249	238	0.95	4.60	0.38	0.55
11	A'	193	184	8.13	0.16	0.43	0.60
12	A"	3216	3068	0.62	6.98	0.75	0.86
13	A"	3189	3043	0.44	89.80	0.75	0.86
14	A"	1301	1241	0.02	7.18	0.75	0.86
15	A"	1138	1085	2.50	0.07	0.75	0.86
16	A"	982	937	0.30	4.52	0.75	0.86
17	A"	775	740	3.33	0.03	0.75	0.86
18	A"	113	108	5.85	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12739.2 cm^-1
Scaled (by 0.954) 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/TZVP

A	B	C
0.96544	0.03271	0.03202

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.230	-0.223	0.000
Br3	-1.588	-0.500	0.000
Cl4	2.692	0.832	0.000
H5	-0.063	1.260	0.890
H6	-0.063	1.260	-0.890
H7	1.284	-0.846	0.888
H8	1.284	-0.846	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5038	1.9558	2.6984	1.0854	1.0854	2.1571	2.1571
C2	1.5038		2.8315	1.8030	2.1598	2.1598	1.0862	1.0862
Br3	1.9558	2.8315		4.4821	2.4931	2.4931	3.0263	3.0263
Cl4	2.6984	1.8030	4.4821		2.9262	2.9262	2.3637	2.3637
H5	1.0854	2.1598	2.4931	2.9262		1.7794	2.5007	3.0682
H6	1.0854	2.1598	2.4931	2.9262	1.7794		3.0682	2.5007
H7	2.1571	1.0862	3.0263	2.3637	2.5007	3.0682		1.7761
H8	2.1571	1.0862	3.0263	2.3637	3.0682	2.5007	1.7761

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	109.041	C1	C2	H7	111.773
C1	C2	H8	111.773	C2	C1	Br3	109.162
C2	C1	Cl4	39.168	C2	C1	H6	112.042
Br3	C1	H5	106.593	Br3	C1	H6	106.593
Cl4	C2	H7	107.177	Cl4	C2	H8	107.177
H5	C1	H6	110.110	H7	C2	H8	109.686

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.209
3	Br	-0.135
4	Cl	-0.134
5	H	0.168
6	H	0.168
7	H	0.172
8	H	0.172

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

	x	y	z	Total
	-0.089	-0.038	0.000	0.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.329	-2.332	0.000
y	-2.332	-43.303	0.000
z	0.000	0.000	-43.436

Traceless
	x	y	z
x	-6.960	-2.332	0.000
y	-2.332	3.579	0.000
z	0.000	0.000	3.381

Polar
3z²-r²	6.761
x²-y²	-7.026
xy	-2.332
xz	0.000
yz	0.000

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

	x	y	z
x	10.747	2.125	0.000
y	2.125	6.833	0.000
z	0.000	0.000	5.482

<r²> (average value of r²) Å²

<r²>	283.404
(<r²>)^1/2	16.835

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-3113.203225
Energy at 298.15K
HF Energy	-3113.203225
Nuclear repulsion energy	304.300017

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/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	3191	3044	1.07	38.70	0.75	0.86
2	A	3170	3024	1.13	88.10	0.75	0.86
3	A	3118	2975	11.09	179.01	0.04	0.07
4	A	3100	2958	8.51	115.67	0.19	0.32
5	A	1474	1406	3.58	6.78	0.74	0.85
6	A	1466	1398	11.56	12.02	0.74	0.85
7	A	1348	1286	23.43	4.37	0.75	0.85
8	A	1306	1246	53.41	2.04	0.52	0.69
9	A	1222	1166	2.59	12.71	0.75	0.85
10	A	1154	1101	1.75	4.29	0.74	0.85
11	A	1057	1009	1.82	2.57	0.67	0.80
12	A	942	899	8.89	5.03	0.32	0.49
13	A	878	837	23.13	1.98	0.75	0.86
14	A	687	655	21.03	10.06	0.46	0.63
15	A	585	558	12.27	14.99	0.23	0.38
16	A	388	370	8.05	2.24	0.73	0.85
17	A	244	233	1.24	1.34	0.49	0.65
18	A	98	93	0.60	1.72	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12713.6 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 12128.8 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 mPW1PW91/TZVP

A	B	C
0.29811	0.04893	0.04387

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.095	-0.382
C2	1.280	0.898	0.401
Br3	-1.360	-0.225	0.036
Cl4	2.181	-0.574	-0.085
H5	-0.421	2.063	-0.137
H6	0.184	1.032	-1.453
H7	1.944	1.743	0.219
H8	1.085	0.819	1.467

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5028	1.9495	2.7526	1.0883	1.0861	2.1243	2.1556
C2	1.5028		2.8920	1.7930	2.1303	2.1572	1.0899	1.0868
Br3	1.9495	2.8920		3.5606	2.4786	2.4863	3.8501	3.0192
Cl4	2.7526	1.7930	3.5606		3.7047	2.9045	2.3483	2.3559
H5	1.0883	2.1303	2.4786	3.7047		1.7777	2.4132	2.5274
H6	1.0861	2.1572	2.4863	2.9045	1.7777		2.5290	3.0630
H7	2.1243	1.0899	3.8501	2.3483	2.4132	2.5290		1.7749
H8	2.1556	1.0868	3.0192	2.3559	2.5274	3.0630	1.7749

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	112.973	C1	C2	H7	108.996
C1	C2	H8	111.689	C2	C1	Br3	113.159
C2	C1	Cl4	36.851	C2	C1	H6	111.865
Br3	C1	H5	105.845	Br3	C1	H6	106.482
Cl4	C2	H7	106.524	Cl4	C2	H8	107.225
H5	C1	H6	109.692	H7	C2	H8	109.254

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.206
3	Br	-0.122
4	Cl	-0.120
5	H	0.156
6	H	0.168
7	H	0.159
8	H	0.171

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

	x	y	z	Total
	0.362	2.784	0.116	2.809
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.732	2.827	0.438
y	2.827	-40.369	-0.107
z	0.438	-0.107	-43.065

Traceless
	x	y	z
x	-6.015	2.827	0.438
y	2.827	5.029	-0.107
z	0.438	-0.107	0.985

Polar
3z²-r²	1.971
x²-y²	-7.363
xy	2.827
xz	0.438
yz	-0.107

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

	x	y	z
x	8.771	0.388	-0.293
y	0.388	7.701	0.016
z	-0.293	0.016	5.733

<r²> (average value of r²) Å²

<r²>	222.700
(<r²>)^1/2	14.923

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

using model chemistry: mPW1PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: mPW1PW91/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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