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 B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-3097.208426
Energy at 298.15K
HF Energy	-3097.115504
Nuclear repulsion energy	281.584877

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 B2PLYP=FULLultrafine/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'	3182	3182	4.30	7.80	0.11	0.20
2	A'	3172	3172	0.33	136.77	0.09	0.16
3	A'	1557	1557	7.83	8.37	0.75	0.86
4	A'	1554	1554	6.71	14.63	0.75	0.86
5	A'	1340	1340	0.10	37.36	0.48	0.65
6	A'	1274	1274	41.86	0.12	0.28	0.44
7	A'	1059	1059	1.26	24.80	0.66	0.80
8	A'	682	682	5.92	86.61	0.32	0.48
9	A'	626	626	80.54	0.53	0.46	0.63
10	A'	238	238	1.02	8.74	0.39	0.56
11	A'	191	191	8.84	0.09	0.51	0.67
12	A"	3263	3263	0.99	3.75	0.75	0.86
13	A"	3237	3237	0.04	90.63	0.75	0.86
14	A"	1350	1350	0.02	11.54	0.75	0.86
15	A"	1156	1156	1.22	0.04	0.75	0.86
16	A"	967	967	0.11	16.67	0.75	0.86
17	A"	791	791	6.63	0.08	0.75	0.86
18	A"	109	109	6.89	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12872.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12872.8 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.93613	0.03098	0.03034

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.228	-0.236	0.000
Br3	-1.621	-0.540	0.000
Cl4	2.755	0.919	0.000
H5	-0.061	1.257	0.894
H6	-0.061	1.257	-0.894
H7	1.322	-0.837	0.899
H8	1.322	-0.837	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5110	2.0075	2.7689	1.0856	1.0856	2.1787	2.1787
C2	1.5110		2.8655	1.9140	2.1652	2.1652	1.0850	1.0850
Br3	2.0075	2.8655		4.6129	2.5424	2.5424	3.0909	3.0909
Cl4	2.7689	1.9140	4.6129		2.9736	2.9736	2.4379	2.4379
H5	1.0856	2.1652	2.5424	2.9736		1.7883	2.5086	3.0833
H6	1.0856	2.1652	2.5424	2.9736	1.7883		3.0833	2.5086
H7	2.1787	1.0850	3.0909	2.4379	2.5086	3.0833		1.7970
H8	2.1787	1.0850	3.0909	2.4379	3.0833	2.5086	1.7970

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	107.300	C1	C2	H7	113.104
C1	C2	H8	113.104	C2	C1	Br3	108.233
C2	C1	Cl4	41.300	C2	C1	H6	111.958
Br3	C1	H5	106.736	Br3	C1	H6	106.736
Cl4	C2	H7	105.397	Cl4	C2	H8	105.397
H5	C1	H6	110.904	H7	C2	H8	111.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.583
2	C	-0.495
3	Br	0.056
4	Cl	-0.061
5	H	0.272
6	H	0.272
7	H	0.269
8	H	0.269

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

	x	y	z	Total
	-0.760	-0.447	0.000	0.882
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.743	-3.532	-0.012
y	-3.532	-44.037	-0.004
z	-0.012	-0.004	-43.700

Traceless
	x	y	z
x	-8.875	-3.532	-0.012
y	-3.532	4.185	-0.004
z	-0.012	-0.004	4.690

Polar
3z²-r²	9.380
x²-y²	-8.707
xy	-3.532
xz	-0.012
yz	-0.004

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

	x	y	z
x	9.523	2.930	0.000
y	2.930	5.360	0.000
z	0.000	0.000	3.509

<r²> (average value of r²) Å²

<r²>	297.966
(<r²>)^1/2	17.262

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-3097.204514
Energy at 298.15K
HF Energy	-3097.111444
Nuclear repulsion energy	298.187560

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 B2PLYP=FULLultrafine/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	0.85	36.82	0.75	0.86
2	A	3215	3215	0.18	87.19	0.75	0.86
3	A	3155	3155	7.45	158.81	0.05	0.10
4	A	3142	3142	3.43	82.08	0.31	0.48
5	A	1540	1540	11.49	18.32	0.74	0.85
6	A	1532	1532	5.96	13.20	0.73	0.84
7	A	1367	1367	19.20	5.39	0.64	0.78
8	A	1342	1342	48.76	1.56	0.74	0.85
9	A	1235	1235	1.53	26.90	0.75	0.86
10	A	1180	1180	1.22	10.63	0.75	0.86
11	A	1045	1045	3.13	4.26	0.72	0.84
12	A	934	934	9.39	13.12	0.54	0.70
13	A	871	871	24.34	2.84	0.62	0.77
14	A	615	615	25.01	18.20	0.58	0.73
15	A	570	570	10.06	17.93	0.17	0.28
16	A	380	380	8.36	4.56	0.75	0.86
17	A	244	244	1.50	1.92	0.42	0.60
18	A	94	94	0.84	2.71	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12848.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12848.4 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.27477	0.04769	0.04246

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.130	-0.406
C2	1.268	0.971	0.420
Br3	-1.376	-0.235	0.037
Cl4	2.216	-0.597	-0.084
H5	-0.447	2.096	-0.195
H6	0.217	1.036	-1.469
H7	1.965	1.785	0.233
H8	1.065	0.859	1.481

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5119	1.9967	2.8192	1.0897	1.0864	2.1575	2.1783
C2	1.5119		2.9307	1.9012	2.1406	2.1629	1.0884	1.0855
Br3	1.9967	2.9307		3.6122	2.5202	2.5343	3.9094	3.0396
Cl4	2.8192	1.9012	3.6122		3.7891	2.9298	2.4166	2.4278
H5	1.0897	2.1406	2.5202	3.7891		1.7854	2.4694	2.5737
H6	1.0864	2.1629	2.5343	2.9298	1.7854		2.5527	3.0746
H7	2.1575	1.0884	3.9094	2.4166	2.4694	2.5527		1.7958
H8	2.1783	1.0855	3.0396	2.4278	2.5737	3.0746	1.7958

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	110.869	C1	C2	H7	111.091
C1	C2	H8	112.970	C2	C1	Br3	112.564
C2	C1	Cl4	39.059	C2	C1	H6	111.650
Br3	C1	H5	105.694	Br3	C1	H6	106.819
Cl4	C2	H7	104.572	Cl4	C2	H8	105.476
H5	C1	H6	110.254	H7	C2	H8	111.397

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.594
2	C	-0.503
3	Br	0.073
4	Cl	-0.044
5	H	0.262
6	H	0.273
7	H	0.263
8	H	0.270

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

	x	y	z	Total
	-0.172	3.106	0.215	3.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.766	3.475	0.623
y	3.475	-40.984	-0.070
z	0.623	-0.070	-43.277

Traceless
	x	y	z
x	-6.636	3.475	0.623
y	3.475	5.037	-0.070
z	0.623	-0.070	1.599

Polar
3z²-r²	3.197
x²-y²	-7.782
xy	3.475
xz	0.623
yz	-0.070

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

	x	y	z
x	6.957	0.283	-0.573
y	0.283	6.418	0.060
z	-0.573	0.060	3.799

<r²> (average value of r²) Å²

<r²>	229.700
(<r²>)^1/2	15.156

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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