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/6-31G(2df,p)

	hartrees
Energy at 0K	-3110.639852
Energy at 298.15K
HF Energy	-3110.639852
Nuclear repulsion energy	285.449016

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/6-31G(2df,p)

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'	3035	3019	9.21	7.20	0.06	0.12
2	A'	3026	3009	0.80	133.47	0.05	0.10
3	A'	1448	1440	2.86	1.30	0.74	0.85
4	A'	1445	1437	0.35	13.04	0.73	0.84
5	A'	1260	1253	3.02	16.14	0.45	0.62
6	A'	1185	1178	42.41	2.02	0.31	0.47
7	A'	1022	1016	1.04	6.91	0.75	0.86
8	A'	678	674	28.89	68.35	0.28	0.43
9	A'	602	598	65.78	9.52	0.21	0.34
10	A'	236	235	0.95	5.47	0.28	0.44
11	A'	186	185	7.31	0.17	0.21	0.35
12	A"	3106	3089	2.93	1.41	0.75	0.86
13	A"	3082	3065	0.16	85.86	0.75	0.86
14	A"	1249	1242	0.03	6.13	0.75	0.86
15	A"	1077	1071	1.71	0.19	0.75	0.86
16	A"	941	936	0.09	5.29	0.75	0.86
17	A"	748	744	2.69	0.00	0.75	0.86
18	A"	106	105	5.36	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12215.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12148.3 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 BLYP/6-31G(2df,p)

A	B	C
0.93811	0.03197	0.03129

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.658	0.000
C2	1.226	-0.246	0.000
Br3	-1.612	-0.480	0.000
Cl4	2.742	0.795	0.000
H5	-0.051	1.284	0.897
H6	-0.051	1.284	-0.897
H7	1.275	-0.873	0.897
H8	1.275	-0.873	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5226	1.9730	2.7454	1.0954	1.0954	2.1847	2.1847
C2	1.5226		2.8473	1.8386	2.1849	2.1849	1.0959	1.0959
Br3	1.9730	2.8473		4.5366	2.5206	2.5206	3.0485	3.0485
Cl4	2.7454	1.8386	4.5366		2.9740	2.9740	2.3953	2.3953
H5	1.0954	2.1849	2.5206	2.9740		1.7946	2.5316	3.1031
H6	1.0954	2.1849	2.5206	2.9740	1.7946		3.1031	2.5316
H7	2.1847	1.0959	3.0485	2.3953	2.5316	3.1031		1.7945
H8	2.1847	1.0959	3.0485	2.3953	3.1031	2.5316	1.7945

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	109.166	C1	C2	H7	112.066
C1	C2	H8	112.066	C2	C1	Br3	108.398
C2	C1	Cl4	39.242	C2	C1	H6	112.117
Br3	C1	H5	106.960	Br3	C1	H6	106.960
Cl4	C2	H7	106.666	Cl4	C2	H8	106.666
H5	C1	H6	110.007	H7	C2	H8	109.920

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.265
2	C	-0.124
3	Br	-0.031
4	Cl	-0.185
5	H	0.151
6	H	0.151
7	H	0.152
8	H	0.152

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

	x	y	z	Total
	-0.248	-0.081	0.000	0.261
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.006	-2.250	0.000
y	-2.250	-42.894	0.000
z	0.000	0.000	-43.107

Traceless
	x	y	z
x	-7.005	-2.250	0.000
y	-2.250	3.663	0.000
z	0.000	0.000	3.343

Polar
3z²-r²	6.685
x²-y²	-7.112
xy	-2.250
xz	0.000
yz	0.000

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

	x	y	z
x	11.673	1.879	0.000
y	1.879	7.314	0.000
z	0.000	0.000	6.252

<r²> (average value of r²) Å²

<r²>	289.131
(<r²>)^1/2	17.004

Conformer 2 (C1)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-3110.636730
Energy at 298.15K
HF Energy	-3110.636730
Nuclear repulsion energy	301.063110

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/6-31G(2df,p)

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	3079	3062	3.68	26.12	0.74	0.85
2	A	3063	3046	0.84	88.22	0.74	0.85
3	A	3007	2991	14.57	173.46	0.03	0.06
4	A	2995	2978	6.19	86.44	0.35	0.52
5	A	1426	1418	1.84	7.90	0.68	0.81
6	A	1420	1412	5.44	13.16	0.75	0.86
7	A	1282	1275	23.51	3.65	0.70	0.82
8	A	1248	1241	51.73	1.63	0.35	0.52
9	A	1160	1153	2.50	13.06	0.74	0.85
10	A	1101	1095	0.85	4.21	0.74	0.85
11	A	998	993	2.02	2.59	0.74	0.85
12	A	899	894	8.18	5.15	0.38	0.55
13	A	840	836	17.58	0.84	0.72	0.83
14	A	629	626	23.97	9.38	0.36	0.53
15	A	548	545	10.82	14.51	0.14	0.25
16	A	370	368	8.18	2.20	0.71	0.83
17	A	232	231	1.32	1.20	0.22	0.36
18	A	93	92	0.58	1.11	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12195.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12128.1 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/6-31G(2df,p)

A	B	C
0.28967	0.04800	0.04299

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.110	-0.390
C2	1.282	0.916	0.409
Br3	-1.371	-0.230	0.036
Cl4	2.207	-0.579	-0.087
H5	-0.438	2.087	-0.143
H6	0.179	1.050	-1.469
H7	1.959	1.765	0.231
H8	1.085	0.822	1.483

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5229	1.9643	2.7950	1.0990	1.0959	2.1565	2.1834
C2	1.5229		2.9145	1.8261	2.1528	2.1821	1.0998	1.0965
Br3	1.9643	2.9145		3.5971	2.5044	2.5120	3.8869	3.0383
Cl4	2.7950	1.8261	3.5971		3.7555	2.9451	2.3775	2.3845
H5	1.0990	2.1528	2.5044	3.7555		1.7935	2.4474	2.5618
H6	1.0959	2.1821	2.5120	2.9451	1.7935		2.5627	3.0965
H7	2.1565	1.0998	3.8869	2.3775	2.4474	2.5627		1.7951
H8	2.1834	1.0965	3.0383	2.3845	2.5618	3.0965	1.7951

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	112.833	C1	C2	H7	109.567
C1	C2	H8	111.899	C2	C1	Br3	112.783
C2	C1	Cl4	37.024	C2	C1	H6	111.834
Br3	C1	H5	106.218	Br3	C1	H6	106.885
Cl4	C2	H7	106.017	Cl4	C2	H8	106.670
H5	C1	H6	109.597	H7	C2	H8	109.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.128
3	Br	-0.014
4	Cl	-0.164
5	H	0.142
6	H	0.151
7	H	0.138
8	H	0.152

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

	x	y	z	Total
	0.248	2.615	0.122	2.629
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.402	2.645	0.468
y	2.645	-40.182	-0.075
z	0.468	-0.075	-42.714

Traceless
	x	y	z
x	-5.954	2.645	0.468
y	2.645	4.876	-0.075
z	0.468	-0.075	1.078

Polar
3z²-r²	2.156
x²-y²	-7.220
xy	2.645
xz	0.468
yz	-0.075

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

	x	y	z
x	9.548	0.119	-0.206
y	0.119	8.089	0.055
z	-0.206	0.055	6.414

<r²> (average value of r²) Å²

<r²>	226.579
(<r²>)^1/2	15.053

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

using model chemistry: BLYP/6-31G(2df,p)

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: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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