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 BLYP/Def2TZVPP

	hartrees
Energy at 0K	-3113.001851
Energy at 298.15K
HF Energy	-3113.001851
Nuclear repulsion energy	283.876734

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 BLYP/Def2TZVPP

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'	3042	3042	6.79	38.37	0.04	0.08
2	A'	3027	3027	2.72	141.99	0.04	0.08
3	A'	1456	1456	3.39	4.14	0.75	0.86
4	A'	1451	1451	2.25	5.18	0.75	0.86
5	A'	1263	1263	1.98	20.44	0.51	0.68
6	A'	1184	1184	39.68	4.30	0.39	0.56
7	A'	1022	1022	0.69	8.99	0.75	0.85
8	A'	667	667	25.34	74.03	0.30	0.46
9	A'	579	579	70.17	16.91	0.26	0.41
10	A'	231	231	0.96	6.33	0.31	0.48
11	A'	184	184	7.37	0.47	0.27	0.43
12	A"	3111	3111	1.54	9.82	0.75	0.86
13	A"	3081	3081	0.64	80.63	0.75	0.86
14	A"	1254	1254	0.01	3.24	0.75	0.86
15	A"	1082	1082	2.14	0.08	0.75	0.86
16	A"	937	937	0.16	2.93	0.75	0.86
17	A"	750	750	3.14	0.02	0.75	0.86
18	A"	105	105	5.13	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12213.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12213.5 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 BLYP/Def2TZVPP

A	B	C
0.94632	0.03157	0.03091

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.253	-0.198	0.000
Br3	-1.606	-0.544	0.000
Cl4	2.719	0.907	0.000
H5	-0.088	1.268	0.896
H6	-0.088	1.268	-0.896
H7	1.331	-0.819	0.894
H8	1.331	-0.819	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5156	2.0040	2.7305	1.0903	1.0903	2.1774	2.1774
C2	1.5156		2.8804	1.8356	2.1805	2.1805	1.0914	1.0914
Br3	2.0040	2.8804		4.5620	2.5284	2.5284	3.0824	3.0824
Cl4	2.7305	1.8356	4.5620		2.9690	2.9690	2.3887	2.3887
H5	1.0903	2.1805	2.5284	2.9690		1.7929	2.5242	3.0949
H6	1.0903	2.1805	2.5284	2.9690	1.7929		3.0949	2.5242
H7	2.1774	1.0914	3.0824	2.3887	2.5242	3.0949		1.7885
H8	2.1774	1.0914	3.0824	2.3887	3.0949	2.5242	1.7885

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	108.759	C1	C2	H7	112.252
C1	C2	H8	112.252	C2	C1	Br3	109.055
C2	C1	Cl4	39.533	C2	C1	H6	112.575
Br3	C1	H5	105.773	Br3	C1	H6	105.773
Cl4	C2	H7	106.609	Cl4	C2	H8	106.609
H5	C1	H6	110.619	H7	C2	H8	110.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.092
3	Br	-0.139
4	Cl	-0.164
5	H	0.140
6	H	0.140
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
	0.011	0.007	0.000	0.013
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.329	-2.369	0.000
y	-2.369	-43.954	0.000
z	0.000	0.000	-43.955

Traceless
	x	y	z
x	-6.374	-2.369	0.000
y	-2.369	3.188	0.000
z	0.000	0.000	3.186

Polar
3z²-r²	6.373
x²-y²	-6.374
xy	-2.369
xz	0.000
yz	0.000

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

	x	y	z
x	12.447	2.235	0.000
y	2.235	8.019	0.000
z	0.000	0.000	6.578

<r²> (average value of r²) Å²

<r²>	292.646
(<r²>)^1/2	17.107

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/Def2TZVPP

	hartrees
Energy at 0K	-3112.998485
Energy at 298.15K
HF Energy	-3112.998485
Nuclear repulsion energy	298.891410

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 BLYP/Def2TZVPP

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	3084	3084	2.07	39.81	0.74	0.85
2	A	3056	3056	1.70	80.37	0.73	0.85
3	A	3015	3015	11.49	184.51	0.04	0.07
4	A	2990	2990	9.69	146.52	0.18	0.31
5	A	1432	1432	5.02	7.50	0.74	0.85
6	A	1427	1427	5.95	7.35	0.75	0.85
7	A	1286	1286	20.09	2.47	0.74	0.85
8	A	1247	1247	52.19	3.79	0.44	0.61
9	A	1162	1162	3.03	9.43	0.73	0.84
10	A	1104	1104	1.15	2.92	0.73	0.84
11	A	998	998	2.08	1.76	0.71	0.83
12	A	894	894	9.11	5.00	0.32	0.49
13	A	838	838	19.64	1.20	0.75	0.86
14	A	622	622	23.85	9.14	0.41	0.58
15	A	526	526	12.26	16.29	0.18	0.30
16	A	368	368	8.63	2.76	0.69	0.82
17	A	232	232	1.42	1.79	0.35	0.52
18	A	90	90	0.51	1.56	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12184.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12184.6 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 BLYP/Def2TZVPP

A	B	C
0.29251	0.04681	0.04208

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

Geometric Data calculated at BLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.027	1.108	-0.389
C2	1.300	0.906	0.409
Br3	-1.393	-0.226	0.036
Cl4	2.231	-0.579	-0.086
H5	-0.414	2.079	-0.147
H6	0.195	1.030	-1.464
H7	1.971	1.755	0.233
H8	1.104	0.814	1.479

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5156	1.9940	2.7914	1.0938	1.0910	2.1410	2.1762
C2	1.5156		2.9447	1.8209	2.1499	2.1781	1.0962	1.0923
Br3	1.9940	2.9447		3.6425	2.5106	2.5196	3.9087	3.0659
Cl4	2.7914	1.8209	3.6425		3.7499	2.9382	2.3699	2.3792
H5	1.0938	2.1499	2.5106	3.7499		1.7909	2.4367	2.5585
H6	1.0910	2.1781	2.5196	2.9382	1.7909		2.5614	3.0882
H7	2.1410	1.0962	3.9087	2.3699	2.4367	2.5614		1.7859
H8	2.1762	1.0923	3.0659	2.3792	2.5585	3.0882	1.7859

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	113.258	C1	C2	H7	109.062
C1	C2	H8	112.100	C2	C1	Br3	113.383
C2	C1	Cl4	36.820	C2	C1	H6	112.341
Br3	C1	H5	105.024	Br3	C1	H6	105.766
Cl4	C2	H7	105.984	Cl4	C2	H8	106.831
H5	C1	H6	110.109	H7	C2	H8	109.374

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.141
2	C	-0.081
3	Br	-0.129
4	Cl	-0.157
5	H	0.131
6	H	0.132
7	H	0.122
8	H	0.124

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

	x	y	z	Total
	0.416	2.594	0.097	2.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.138	2.629	0.422
y	2.629	-41.018	-0.084
z	0.422	-0.084	-43.608

Traceless
	x	y	z
x	-5.825	2.629	0.422
y	2.629	4.855	-0.084
z	0.422	-0.084	0.970

Polar
3z²-r²	1.940
x²-y²	-7.120
xy	2.629
xz	0.422
yz	-0.084

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

	x	y	z
x	10.290	0.285	-0.196
y	0.285	8.689	0.036
z	-0.196	0.036	6.855

<r²> (average value of r²) Å²

<r²>	230.960
(<r²>)^1/2	15.197

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

using model chemistry: BLYP/Def2TZVPP

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: BLYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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