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 B97D3/6-31+G**

	hartrees
Energy at 0K	-3111.821141
Energy at 298.15K
HF Energy	-3111.821141
Nuclear repulsion energy	285.927037

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 B97D3/6-31+G**

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'	3075	3022	9.40	31.43	0.05	0.10
2	A'	3062	3009	3.27	135.18	0.05	0.10
3	A'	1469	1444	0.08	10.34	0.73	0.84
4	A'	1465	1440	5.64	0.06	0.54	0.70
5	A'	1299	1277	2.02	24.54	0.41	0.59
6	A'	1216	1195	51.35	3.63	0.25	0.40
7	A'	1048	1030	0.91	8.37	0.74	0.85
8	A'	687	675	26.35	87.38	0.28	0.43
9	A'	606	596	81.19	13.79	0.21	0.35
10	A'	240	236	0.76	6.35	0.28	0.44
11	A'	186	182	8.58	0.21	0.20	0.33
12	A"	3154	3099	2.10	8.11	0.75	0.86
13	A"	3127	3073	0.81	90.90	0.75	0.86
14	A"	1272	1250	0.08	7.41	0.75	0.86
15	A"	1113	1094	2.77	0.26	0.75	0.86
16	A"	968	952	0.20	4.40	0.75	0.86
17	A"	765	752	3.31	0.01	0.75	0.86
18	A"	137	135	5.71	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12444.1 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12230.0 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 B97D3/6-31+G**

A	B	C
0.94691	0.03210	0.03142

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.643	0.000
C2	1.246	-0.218	0.000
Br3	-1.597	-0.525	0.000
Cl4	2.703	0.881	0.000
H5	-0.073	1.263	0.897
H6	-0.073	1.263	-0.897
H7	1.312	-0.843	0.896
H8	1.312	-0.843	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5149	1.9788	2.7137	1.0927	1.0927	2.1755	2.1755
C2	1.5149		2.8597	1.8254	2.1768	2.1768	1.0938	1.0938
Br3	1.9788	2.8597		4.5245	2.5145	2.5145	3.0610	3.0610
Cl4	2.7137	1.8254	4.5245		2.9427	2.9427	2.3891	2.3891
H5	1.0927	2.1768	2.5145	2.9427		1.7946	2.5204	3.0931
H6	1.0927	2.1768	2.5145	2.9427	1.7946		3.0931	2.5204
H7	2.1755	1.0938	3.0610	2.3891	2.5204	3.0931		1.7913
H8	2.1755	1.0938	3.0610	2.3891	3.0931	2.5204	1.7913

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	108.307	C1	C2	H7	112.002
C1	C2	H8	112.002	C2	C1	Br3	109.158
C2	C1	Cl4	39.689	C2	C1	H6	112.176
Br3	C1	H5	106.290	Br3	C1	H6	106.290
Cl4	C2	H7	107.174	Cl4	C2	H8	107.174
H5	C1	H6	110.400	H7	C2	H8	109.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.317
2	C	-0.385
3	Br	-0.126
4	Cl	-0.018
5	H	0.205
6	H	0.205
7	H	0.218
8	H	0.218

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

	x	y	z	Total
	-0.100	-0.068	0.000	0.121
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.736	-2.588	0.000
y	-2.588	-43.744	0.000
z	0.000	0.000	-43.790

Traceless
	x	y	z
x	-6.969	-2.588	0.000
y	-2.588	3.519	0.000
z	0.000	0.000	3.450

Polar
3z²-r²	6.900
x²-y²	-6.993
xy	-2.588
xz	0.000
yz	0.000

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

	x	y	z
x	11.888	2.042	0.000
y	2.042	7.766	0.000
z	0.000	0.000	6.505

<r²> (average value of r²) Å²

<r²>	288.507
(<r²>)^1/2	16.985

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-3111.817574
Energy at 298.15K
HF Energy	-3111.817574
Nuclear repulsion energy	299.936018

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 B97D3/6-31+G**

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	3127	3073	2.02	40.77	0.75	0.85
2	A	3105	3051	1.87	86.72	0.75	0.85
3	A	3048	2996	14.75	174.58	0.04	0.08
4	A	3027	2975	12.11	133.48	0.20	0.33
5	A	1449	1424	1.16	4.73	0.75	0.86
6	A	1443	1418	12.06	13.63	0.73	0.84
7	A	1314	1291	27.25	4.99	0.70	0.82
8	A	1273	1251	63.62	3.36	0.21	0.35
9	A	1196	1175	3.15	12.53	0.71	0.83
10	A	1129	1109	2.00	3.29	0.73	0.84
11	A	1028	1011	1.19	2.29	0.68	0.81
12	A	910	894	10.10	8.00	0.21	0.35
13	A	863	849	22.67	1.19	0.75	0.86
14	A	635	624	29.75	9.90	0.38	0.55
15	A	541	532	14.55	17.27	0.15	0.26
16	A	385	379	8.85	2.44	0.70	0.82
17	A	247	243	1.57	2.35	0.19	0.32
18	A	92	91	0.67	1.13	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12405.9 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12192.5 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 B97D3/6-31+G**

A	B	C
0.30157	0.04662	0.04219

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	1.079	-0.402
C2	1.280	0.888	0.422
Br3	-1.393	-0.223	0.036
Cl4	2.243	-0.563	-0.087
H5	-0.409	2.062	-0.184
H6	0.216	0.983	-1.474
H7	1.936	1.757	0.277
H8	1.056	0.775	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5145	1.9741	2.7780	1.0959	1.0933	2.1390	2.1743
C2	1.5145		2.9209	1.8137	2.1444	2.1768	1.0980	1.0943
Br3	1.9741	2.9209		3.6534	2.4981	2.5149	3.8810	3.0169
Cl4	2.7780	1.8137	3.6534		3.7322	2.9025	2.3679	2.3816
H5	1.0959	2.1444	2.4981	3.7322		1.7943	2.4091	2.5683
H6	1.0933	2.1768	2.5149	2.9025	1.7943		2.5738	3.0854
H7	2.1390	1.0980	3.8810	2.3679	2.4091	2.5738		1.7897
H8	2.1743	1.0943	3.0169	2.3816	2.5683	3.0854	1.7897

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	112.860	C1	C2	H7	108.876
C1	C2	H8	111.894	C2	C1	Br3	113.042
C2	C1	Cl4	36.984	C2	C1	H6	112.159
Br3	C1	H5	105.303	Br3	C1	H6	106.582
Cl4	C2	H7	106.209	Cl4	C2	H8	107.373
H5	C1	H6	110.083	H7	C2	H8	109.437

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.362
3	Br	-0.138
4	Cl	-0.017
5	H	0.191
6	H	0.204
7	H	0.203
8	H	0.217

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

	x	y	z	Total
	0.336	2.785	0.124	2.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.486	2.938	0.468
y	2.938	-40.790	-0.134
z	0.468	-0.134	-43.331

Traceless
	x	y	z
x	-6.425	2.938	0.468
y	2.938	5.119	-0.134
z	0.468	-0.134	1.307

Polar
3z²-r²	2.613
x²-y²	-7.696
xy	2.938
xz	0.468
yz	-0.134

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

	x	y	z
x	9.914	0.163	-0.245
y	0.163	8.293	0.075
z	-0.245	0.075	6.794

<r²> (average value of r²) Å²

<r²>	230.402
(<r²>)^1/2	15.179

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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