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 wB97X-D/3-21G

	hartrees
Energy at 0K	-3097.987213
Energy at 298.15K
HF Energy	-3097.987213
Nuclear repulsion energy	283.937746

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 wB97X-D/3-21G

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'	3178	3178	2.86	2.70	0.16	0.27
2	A'	3170	3170	0.10	145.51	0.08	0.15
3	A'	1541	1541	2.65	18.72	0.75	0.86
4	A'	1537	1537	19.86	4.11	0.75	0.86
5	A'	1352	1352	0.09	33.20	0.50	0.67
6	A'	1288	1288	30.80	0.22	0.34	0.51
7	A'	1072	1072	1.26	20.10	0.68	0.81
8	A'	718	718	9.60	74.49	0.32	0.49
9	A'	662	662	74.00	0.51	0.51	0.68
10	A'	248	248	1.05	7.09	0.40	0.57
11	A'	197	197	8.68	0.12	0.51	0.68
12	A"	3261	3261	0.11	2.20	0.75	0.86
13	A"	3237	3237	0.00	95.45	0.75	0.86
14	A"	1345	1345	0.02	12.80	0.75	0.86
15	A"	1169	1169	1.15	0.04	0.75	0.86
16	A"	975	975	0.12	15.86	0.75	0.86
17	A"	792	792	8.45	0.09	0.75	0.86
18	A"	110	110	7.37	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12925.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12925.3 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 wB97X-D/3-21G

A	B	C
0.94115	0.03157	0.03091

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.638	0.000
C2	1.226	-0.245	0.000
Br3	-1.611	-0.520	0.000
Cl4	2.736	0.885	0.000
H5	-0.051	1.255	0.895
H6	-0.051	1.255	-0.895
H7	1.308	-0.850	0.899
H8	1.308	-0.850	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5108	1.9842	2.7470	1.0875	1.0875	2.1759	2.1759
C2	1.5108		2.8501	1.8859	2.1630	2.1630	1.0871	1.0871
Br3	1.9842	2.8501		4.5683	2.5267	2.5267	3.0717	3.0717
Cl4	2.7470	1.8859	4.5683		2.9501	2.9501	2.4207	2.4207
H5	1.0875	2.1630	2.5267	2.9501		1.7891	2.5054	3.0813
H6	1.0875	2.1630	2.5267	2.9501	1.7891		3.0813	2.5054
H7	2.1759	1.0871	3.0717	2.4207	2.5054	3.0813		1.7981
H8	2.1759	1.0871	3.0717	2.4207	3.0813	2.5054	1.7981

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	107.431	C1	C2	H7	112.749
C1	C2	H8	112.749	C2	C1	Br3	108.511
C2	C1	Cl4	40.919	C2	C1	H6	111.666
Br3	C1	H5	107.036	Br3	C1	H6	107.036
Cl4	C2	H7	105.873	Cl4	C2	H8	105.873
H5	C1	H6	110.681	H7	C2	H8	111.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.651
2	C	-0.566
3	Br	0.070
4	Cl	-0.036
5	H	0.297
6	H	0.297
7	H	0.294
8	H	0.294

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

	x	y	z	Total
	-0.670	-0.402	0.000	0.782
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.516	-3.530	0.000
y	-3.530	-43.581	0.000
z	0.000	0.000	-43.273

Traceless
	x	y	z
x	-9.089	-3.530	0.000
y	-3.530	4.314	0.000
z	0.000	0.000	4.775

Polar
3z²-r²	9.551
x²-y²	-8.935
xy	-3.530
xz	0.000
yz	0.000

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

	x	y	z
x	9.171	2.739	0.000
y	2.739	5.262	0.000
z	0.000	0.000	3.530

<r²> (average value of r²) Å²

<r²>	292.937
(<r²>)^1/2	17.115

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/3-21G

	hartrees
Energy at 0K	-3097.983973
Energy at 298.15K
HF Energy	-3097.983973
Nuclear repulsion energy	300.599110

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 wB97X-D/3-21G

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	3235	3235	0.23	36.87	0.74	0.85
2	A	3219	3219	0.04	92.43	0.75	0.86
3	A	3157	3157	5.48	168.23	0.03	0.06
4	A	3147	3147	2.16	65.77	0.42	0.59
5	A	1526	1526	18.99	18.31	0.74	0.85
6	A	1518	1518	9.29	12.27	0.74	0.85
7	A	1370	1370	15.90	5.54	0.65	0.79
8	A	1346	1346	36.27	1.63	0.73	0.84
9	A	1249	1249	0.63	26.36	0.75	0.86
10	A	1190	1190	1.17	10.47	0.75	0.86
11	A	1058	1058	3.76	3.91	0.70	0.82
12	A	941	941	10.81	12.53	0.52	0.69
13	A	878	878	28.37	3.10	0.64	0.78
14	A	647	647	23.76	17.20	0.55	0.71
15	A	598	598	9.57	17.52	0.19	0.32
16	A	392	392	7.87	4.20	0.75	0.86
17	A	250	250	1.56	1.82	0.43	0.61
18	A	95	95	0.91	2.54	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12905.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12905.9 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 wB97X-D/3-21G

A	B	C
0.27910	0.04854	0.04322

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

Geometric Data calculated at wB97X-D/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.121	-0.402
C2	1.265	0.958	0.416
Br3	-1.364	-0.233	0.037
Cl4	2.194	-0.593	-0.085
H5	-0.445	2.090	-0.186
H6	0.212	1.035	-1.468
H7	1.958	1.778	0.226
H8	1.063	0.854	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5094	1.9764	2.7966	1.0910	1.0883	2.1519	2.1747
C2	1.5094		2.9109	1.8766	2.1373	2.1598	1.0900	1.0876
Br3	1.9764	2.9109		3.5780	2.5078	2.5204	3.8875	3.0257
Cl4	2.7966	1.8766	3.5780		3.7650	2.9140	2.4031	2.4129
H5	1.0910	2.1373	2.5078	3.7650		1.7856	2.4580	2.5647
H6	1.0883	2.1598	2.5204	2.9140	1.7856		2.5437	3.0735
H7	2.1519	1.0900	3.8875	2.4031	2.4580	2.5437		1.7961
H8	2.1747	1.0876	3.0257	2.4129	2.5647	3.0735	1.7961

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	110.904	C1	C2	H7	110.724
C1	C2	H8	112.718	C2	C1	Br3	112.558
C2	C1	Cl4	38.818	C2	C1	H6	111.463
Br3	C1	H5	106.053	Br3	C1	H6	107.059
Cl4	C2	H7	105.093	Cl4	C2	H8	105.890
H5	C1	H6	110.039	H7	C2	H8	111.143

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.659
2	C	-0.572
3	Br	0.085
4	Cl	-0.022
5	H	0.288
6	H	0.298
7	H	0.288
8	H	0.294

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

	x	y	z	Total
	-0.098	3.199	0.208	3.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.465	3.480	0.647
y	3.480	-40.571	-0.104
z	0.647	-0.104	-42.848

Traceless
	x	y	z
x	-6.755	3.480	0.647
y	3.480	5.085	-0.104
z	0.647	-0.104	1.670

Polar
3z²-r²	3.340
x²-y²	-7.894
xy	3.480
xz	0.647
yz	-0.104

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

	x	y	z
x	6.819	0.319	-0.551
y	0.319	6.330	0.049
z	-0.551	0.049	3.809

<r²> (average value of r²) Å²

<r²>	226.062
(<r²>)^1/2	15.035

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

using model chemistry: wB97X-D/3-21G

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: wB97X-D/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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