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/SDD

	hartrees
Energy at 0K	-552.166767
Energy at 298.15K
HF Energy	-552.166767
Nuclear repulsion energy	130.085198

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/SDD

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'	3152	3030	15.04	5.90	0.09	0.16
2	A'	3145	3024	0.44	199.20	0.05	0.09
3	A'	1508	1449	1.44	13.42	0.74	0.85
4	A'	1502	1444	11.75	2.18	0.68	0.81
5	A'	1322	1271	0.42	38.53	0.42	0.60
6	A'	1257	1209	40.19	3.53	0.48	0.65
7	A'	1083	1041	0.98	27.96	0.69	0.82
8	A'	667	642	14.21	102.54	0.28	0.44
9	A'	588	566	84.60	10.31	0.31	0.47
10	A'	230	221	1.08	10.87	0.40	0.57
11	A'	185	178	10.13	0.56	0.60	0.75
12	A"	3248	3122	9.29	1.02	0.75	0.86
13	A"	3224	3099	0.25	89.82	0.75	0.86
14	A"	1293	1243	0.01	10.01	0.75	0.86
15	A"	1119	1076	1.54	0.64	0.75	0.86
16	A"	974	936	0.68	11.72	0.75	0.86
17	A"	794	763	9.84	0.28	0.75	0.86
18	A"	105	101	6.97	0.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12698.3 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12206.9 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 B3LYP/SDD

A	B	C
0.92930	0.03062	0.02998

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

Geometric Data calculated at B3LYP/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.658	0.000
C2	1.252	-0.202	0.000
Br3	-1.623	-0.572	0.000
Cl4	2.753	0.962	0.000
H5	-0.097	1.266	0.899
H6	-0.097	1.266	-0.899
H7	1.350	-0.810	0.899
H8	1.350	-0.810	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5185	2.0366	2.7696	1.0900	1.0900	2.1873	2.1873
C2	1.5185		2.8985	1.8996	2.1869	2.1869	1.0896	1.0896
Br3	2.0366	2.8985		4.6372	2.5527	2.5527	3.1150	3.1150
Cl4	2.7696	1.8996	4.6372		3.0039	3.0039	2.4323	2.4323
H5	1.0900	2.1869	2.5527	3.0039		1.7987	2.5305	3.1043
H6	1.0900	2.1869	2.5527	3.0039	1.7987		3.1043	2.5305
H7	2.1873	1.0896	3.1150	2.4323	2.5305	3.1043		1.7977
H8	2.1873	1.0896	3.1150	2.4323	3.1043	2.5305	1.7977

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	107.726	C1	C2	H7	112.971
C1	C2	H8	112.971	C2	C1	Br3	108.359
C2	C1	Cl4	40.791	C2	C1	H6	112.913
Br3	C1	H5	105.425	Br3	C1	H6	105.425
Cl4	C2	H7	105.703	Cl4	C2	H8	105.703
H5	C1	H6	111.194	H7	C2	H8	111.163

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.538
2	C	-0.467
3	Br	-0.024
4	Cl	-0.074
5	H	0.280
6	H	0.280
7	H	0.271
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
	-0.083	-0.095	0.000	0.126
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.789	-3.307	0.000
y	-3.307	-40.324	0.000
z	0.000	0.000	-40.228

Traceless
	x	y	z
x	-8.513	-3.307	0.000
y	-3.307	4.184	0.000
z	0.000	0.000	4.329

Polar
3z²-r²	8.657
x²-y²	-8.465
xy	-3.307
xz	0.000
yz	0.000

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

	x	y	z
x	10.310	3.334	0.000
y	3.334	5.843	0.000
z	0.000	0.000	3.490

<r²> (average value of r²) Å²

<r²>	215.887
(<r²>)^1/2	14.693

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-552.162965
Energy at 298.15K
HF Energy	-552.162965
Nuclear repulsion energy	132.723638

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/SDD

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	3212	3088	8.07	27.19	0.75	0.86
2	A	3199	3075	1.25	97.54	0.74	0.85
3	A	3120	3000	26.17	266.81	0.01	0.02
4	A	3109	2989	4.47	67.45	0.55	0.71
5	A	1484	1426	6.19	9.87	0.74	0.85
6	A	1477	1420	12.86	14.21	0.74	0.85
7	A	1340	1288	18.45	5.99	0.59	0.74
8	A	1311	1260	49.36	4.34	0.54	0.70
9	A	1206	1159	0.71	21.53	0.75	0.85
10	A	1141	1097	1.88	7.14	0.74	0.85
11	A	1063	1022	2.40	4.10	0.71	0.83
12	A	940	903	11.04	13.61	0.36	0.53
13	A	880	846	30.37	1.91	0.75	0.86
14	A	614	591	24.12	20.85	0.46	0.63
15	A	535	515	15.37	24.86	0.23	0.37
16	A	370	355	10.83	5.81	0.75	0.86
17	A	238	228	1.89	3.03	0.46	0.63
18	A	91	87	0.74	3.86	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12664.1 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 12174.0 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/SDD

A	B	C
0.28047	0.04600	0.04126

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.030	1.126	-0.405
C2	1.290	0.943	0.422
Br3	-1.403	-0.232	0.036
Cl4	2.256	-0.590	-0.086
H5	-0.431	2.094	-0.185
H6	0.213	1.023	-1.475
H7	1.975	1.779	0.251
H8	1.083	0.831	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5181	2.0231	2.8286	1.0941	1.0908	2.1539	2.1851
C2	1.5181		2.9633	1.8814	2.1576	2.1832	1.0943	1.0903
Br3	2.0231	2.9633		3.6784	2.5304	2.5438	3.9371	3.0686
Cl4	2.8286	1.8814	3.6784		3.7988	2.9509	2.4091	2.4218
H5	1.0941	2.1576	2.5304	3.7988		1.7956	2.4654	2.5855
H6	1.0908	2.1832	2.5438	2.9509	1.7956		2.5802	3.0933
H7	2.1539	1.0943	3.9371	2.4091	2.4654	2.5802		1.7944
H8	2.1851	1.0903	3.0686	2.4218	2.5855	3.0933	1.7944

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	112.181	C1	C2	H7	110.011
C1	C2	H8	112.774	C2	C1	Br3	112.834
C2	C1	Cl4	38.019	C2	C1	H6	112.590
Br3	C1	H5	104.564	Br3	C1	H6	105.617
Cl4	C2	H7	105.009	Cl4	C2	H8	106.086
H5	C1	H6	110.539	H7	C2	H8	110.447

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.537
2	C	-0.469
3	Br	-0.013
4	Cl	-0.051
5	H	0.260
6	H	0.282
7	H	0.256
8	H	0.273

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

	x	y	z	Total
	0.405	3.279	0.157	3.307
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.398	3.393	0.483
y	3.393	-36.963	-0.185
z	0.483	-0.185	-39.744

Traceless
	x	y	z
x	-7.045	3.393	0.483
y	3.393	5.608	-0.185
z	0.483	-0.185	1.437

Polar
3z²-r²	2.873
x²-y²	-8.435
xy	3.393
xz	0.483
yz	-0.185

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

	x	y	z
x	7.675	0.809	-0.618
y	0.809	6.712	-0.055
z	-0.618	-0.055	3.927

<r²> (average value of r²) Å²

<r²>	176.196
(<r²>)^1/2	13.274

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

using model chemistry: B3LYP/SDD

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/SDD

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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