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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-106.718866
Energy at 298.15K
HF Energy	-106.718866
Nuclear repulsion energy	85.948211

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 B3LYP/LANL2DZ

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'	3153	3031	15.85	1.42	0.30	0.46
2	A'	3146	3024	0.11	207.97	0.05	0.09
3	A'	1509	1450	1.51	13.36	0.75	0.86
4	A'	1502	1444	11.98	2.19	0.72	0.84
5	A'	1324	1272	1.07	32.79	0.45	0.62
6	A'	1257	1208	33.64	3.91	0.55	0.71
7	A'	1083	1041	1.33	28.69	0.70	0.83
8	A'	669	643	18.93	90.98	0.29	0.44
9	A'	584	561	74.11	9.54	0.32	0.48
10	A'	229	220	1.22	11.55	0.41	0.58
11	A'	186	178	9.74	0.54	0.55	0.71
12	A"	3249	3122	10.48	0.65	0.75	0.86
13	A"	3225	3100	0.18	90.53	0.75	0.86
14	A"	1294	1243	0.01	10.47	0.75	0.86
15	A"	1121	1077	1.06	0.42	0.75	0.86
16	A"	975	937	0.31	11.67	0.75	0.86
17	A"	794	764	9.66	0.16	0.75	0.86
18	A"	106	101	7.13	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12702.0 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12209.2 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 B3LYP/LANL2DZ

A	B	C
0.92902	0.03048	0.02985

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	1.257	-0.189	0.000
Br3	-1.624	-0.583	0.000
Cl4	2.752	0.978	0.000
H5	-0.100	1.271	0.899
H6	-0.100	1.271	-0.899
H7	1.358	-0.797	0.899
H8	1.358	-0.797	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5187	2.0476	2.7702	1.0897	1.0897	2.1877	2.1877
C2	1.5187		2.9077	1.8972	2.1865	2.1865	1.0897	1.0897
Br3	2.0476	2.9077		4.6467	2.5636	2.5636	3.1224	3.1224
Cl4	2.7702	1.8972	4.6467		3.0046	3.0046	2.4291	2.4291
H5	1.0897	2.1865	2.5636	3.0046		1.7978	2.5305	3.1040
H6	1.0897	2.1865	2.5636	3.0046	1.7978		3.1040	2.5305
H7	2.1877	1.0897	3.1224	2.4291	2.5305	3.1040		1.7976
H8	2.1877	1.0897	3.1224	2.4291	3.1040	2.5305	1.7976

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	107.872	C1	C2	H7	112.978
C1	C2	H8	112.978	C2	C1	Br3	108.325
C2	C1	Cl4	40.677	C2	C1	H6	112.884
Br3	C1	H5	105.494	Br3	C1	H6	105.494
Cl4	C2	H7	105.632	Cl4	C2	H8	105.632
H5	C1	H6	111.164	H7	C2	H8	111.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.448
3	Br	-0.038
4	Cl	-0.088
5	H	0.280
6	H	0.280
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
	-0.251	-0.177	0.000	0.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.519	-3.522	0.000
y	-3.522	-39.715	0.000
z	0.000	0.000	-39.482

Traceless
	x	y	z
x	-8.921	-3.522	0.000
y	-3.522	4.285	0.000
z	0.000	0.000	4.635

Polar
3z²-r²	9.271
x²-y²	-8.804
xy	-3.522
xz	0.000
yz	0.000

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

	x	y	z
x	9.726	3.321	0.000
y	3.321	5.633	0.000
z	0.000	0.000	3.280

<r²> (average value of r²) Å²

<r²>	130.935
(<r²>)^1/2	11.443

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-106.714902
Energy at 298.15K
HF Energy	-106.714902
Nuclear repulsion energy	86.917847

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 B3LYP/LANL2DZ

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	3213	3088	9.62	26.34	0.75	0.85
2	A	3199	3075	1.61	97.94	0.74	0.85
3	A	3122	3001	27.24	268.60	0.01	0.02
4	A	3111	2990	4.80	62.58	0.58	0.73
5	A	1486	1428	6.83	10.01	0.73	0.85
6	A	1478	1420	11.98	13.93	0.75	0.85
7	A	1342	1290	17.88	5.59	0.62	0.77
8	A	1311	1260	40.99	3.88	0.62	0.77
9	A	1207	1160	0.52	21.94	0.75	0.86
10	A	1143	1099	1.40	7.20	0.75	0.86
11	A	1064	1022	2.61	4.38	0.72	0.84
12	A	942	905	9.73	11.63	0.39	0.56
13	A	881	847	28.33	1.64	0.70	0.82
14	A	616	592	24.09	20.91	0.46	0.63
15	A	529	508	12.59	23.41	0.26	0.41
16	A	370	356	11.05	6.51	0.75	0.85
17	A	238	229	1.91	3.16	0.47	0.64
18	A	90	87	0.81	3.87	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12670.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12178.8 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 B3LYP/LANL2DZ

A	B	C
0.27921	0.04595	0.04118

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	1.131	-0.404
C2	1.298	0.942	0.422
Br3	-1.406	-0.231	0.036
Cl4	2.253	-0.594	-0.086
H5	-0.418	2.100	-0.181
H6	0.221	1.033	-1.474
H7	1.988	1.774	0.251
H8	1.092	0.832	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5183	2.0331	2.8258	1.0938	1.0904	2.1549	2.1855
C2	1.5183		2.9724	1.8787	2.1562	2.1827	1.0942	1.0904
Br3	2.0331	2.9724		3.6790	2.5413	2.5543	3.9475	3.0783
Cl4	2.8258	1.8787	3.6790		3.7951	2.9505	2.4066	2.4197
H5	1.0938	2.1562	2.5413	3.7951		1.7943	2.4657	2.5830
H6	1.0904	2.1827	2.5543	2.9505	1.7943		2.5784	3.0935
H7	2.1549	1.0942	3.9475	2.4066	2.4657	2.5784		1.7935
H8	2.1855	1.0904	3.0783	2.4197	2.5830	3.0935	1.7935

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	112.144	C1	C2	H7	110.088
C1	C2	H8	112.784	C2	C1	Br3	112.840
C2	C1	Cl4	38.010	C2	C1	H6	112.549
Br3	C1	H5	104.697	Br3	C1	H6	105.723
Cl4	C2	H7	105.013	Cl4	C2	H8	106.105
H5	C1	H6	110.465	H7	C2	H8	110.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.448
3	Br	-0.025
4	Cl	-0.070
5	H	0.260
6	H	0.281
7	H	0.255
8	H	0.271

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

	x	y	z	Total
	0.281	3.282	0.176	3.299
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.888	3.475	0.493
y	3.475	-36.342	-0.134
z	0.493	-0.134	-38.990

Traceless
	x	y	z
x	-7.221	3.475	0.493
y	3.475	5.597	-0.134
z	0.493	-0.134	1.625

Polar
3z²-r²	3.249
x²-y²	-8.546
xy	3.475
xz	0.493
yz	-0.134

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

	x	y	z
x	7.175	0.668	-0.654
y	0.668	6.509	0.006
z	-0.654	0.006	3.680

<r²> (average value of r²) Å²

<r²>	121.639
(<r²>)^1/2	11.029

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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