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/CEP-31G

	hartrees
Energy at 0K	-41.978622
Energy at 298.15K
HF Energy	-41.978622
Nuclear repulsion energy	60.148474

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/CEP-31G

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'	3139	3040	21.55	3.81	0.07	0.14
2	A'	3134	3035	0.66	220.65	0.06	0.12
3	A'	1495	1448	0.21	21.83	0.73	0.84
4	A'	1488	1441	9.98	0.80	0.64	0.78
5	A'	1313	1272	2.08	37.26	0.42	0.59
6	A'	1243	1204	51.28	4.47	0.39	0.56
7	A'	1073	1039	1.15	26.49	0.71	0.83
8	A'	666	645	22.17	110.49	0.28	0.43
9	A'	586	567	88.84	13.31	0.26	0.42
10	A'	228	220	1.19	10.86	0.41	0.58
11	A'	181	175	11.45	0.28	0.53	0.69
12	A"	3239	3136	17.56	1.13	0.75	0.86
13	A"	3213	3112	0.35	99.86	0.75	0.86
14	A"	1279	1239	0.06	12.97	0.75	0.86
15	A"	1104	1069	2.83	0.21	0.75	0.86
16	A"	967	936	0.62	19.25	0.75	0.86
17	A"	784	759	11.20	0.28	0.75	0.86
18	A"	103	100	7.63	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12617.0 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12218.3 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 B3LYP/CEP-31G

A	B	C
0.91225	0.03037	0.02974

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.000
C2	1.253	-0.219	0.000
Br3	-1.636	-0.554	0.000
Cl4	2.778	0.930	0.000
H5	-0.090	1.279	0.905
H6	-0.090	1.279	-0.905
H7	1.343	-0.831	0.905
H8	1.343	-0.831	-0.905

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5343	2.0412	2.7903	1.0963	1.0963	2.2062	2.2062
C2	1.5343		2.9079	1.9093	2.2058	2.2058	1.0964	1.0964
Br3	2.0412	2.9079		4.6564	2.5630	2.5630	3.1254	3.1254
Cl4	2.7903	1.9093	4.6564		3.0274	3.0274	2.4454	2.4454
H5	1.0963	2.2058	2.5630	3.0274		1.8100	2.5509	3.1277
H6	1.0963	2.2058	2.5630	3.0274	1.8100		3.1277	2.5509
H7	2.2062	1.0964	3.1254	2.4454	2.5509	3.1277		1.8098
H8	2.2062	1.0964	3.1254	2.4454	3.1277	2.5509	1.8098

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	107.748	C1	C2	H7	112.932
C1	C2	H8	112.932	C2	C1	Br3	107.999
C2	C1	Cl4	40.671	C2	C1	H6	112.915
Br3	C1	H5	105.561	Br3	C1	H6	105.561
Cl4	C2	H7	105.691	Cl4	C2	H8	105.691
H5	C1	H6	111.281	H7	C2	H8	111.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.441
2	C	-0.352
3	Br	-0.014
4	Cl	-0.092
5	H	0.227
6	H	0.227
7	H	0.223
8	H	0.223

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

	x	y	z	Total
	-0.321	-0.177	0.000	0.366
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.219	-3.628	0.000
y	-3.628	-39.829	0.000
z	0.000	0.000	-39.546

Traceless
	x	y	z
x	-9.531	-3.628	0.000
y	-3.628	4.553	0.000
z	0.000	0.000	4.978

Polar
3z²-r²	9.955
x²-y²	-9.390
xy	-3.628
xz	0.000
yz	0.000

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

	x	y	z
x	10.989	3.421	0.000
y	3.421	5.957	0.000
z	0.000	0.000	3.327

<r²> (average value of r²) Å²

<r²>	127.523
(<r²>)^1/2	11.293

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-41.974187
Energy at 298.15K
HF Energy	-41.974187
Nuclear repulsion energy	61.063152

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/CEP-31G

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	3203	3102	13.74	33.73	0.74	0.85
2	A	3189	3088	2.62	114.02	0.75	0.86
3	A	3109	3011	37.33	294.97	0.01	0.02
4	A	3096	2999	9.05	80.41	0.50	0.67
5	A	1473	1427	2.81	10.77	0.73	0.84
6	A	1465	1418	12.59	20.58	0.73	0.85
7	A	1328	1286	27.77	9.70	0.58	0.73
8	A	1297	1256	61.93	4.07	0.44	0.61
9	A	1192	1154	1.38	25.37	0.75	0.86
10	A	1126	1090	2.64	9.52	0.74	0.85
11	A	1051	1018	1.58	5.53	0.75	0.86
12	A	930	901	13.13	17.16	0.38	0.55
13	A	876	848	31.49	3.23	0.72	0.84
14	A	614	595	30.12	22.13	0.45	0.62
15	A	533	516	17.67	25.40	0.22	0.36
16	A	364	353	10.27	7.01	0.75	0.85
17	A	232	225	1.91	3.95	0.47	0.64
18	A	87	84	0.96	4.49	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12581.8 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 12184.2 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/CEP-31G

A	B	C
0.28005	0.04512	0.04059

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.024	1.123	-0.413
C2	1.293	0.943	0.431
Br3	-1.415	-0.233	0.037
Cl4	2.282	-0.586	-0.087
H5	-0.437	2.099	-0.199
H6	0.212	1.010	-1.488
H7	1.976	1.792	0.268
H8	1.079	0.818	1.499

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5349	2.0278	2.8508	1.1007	1.0969	2.1728	2.2057
C2	1.5349		2.9786	1.8929	2.1746	2.2031	1.1012	1.0970
Br3	2.0278	2.9786		3.7162	2.5400	2.5533	3.9560	3.0763
Cl4	2.8508	1.8929	3.7162		3.8235	2.9654	2.4232	2.4358
H5	1.1007	2.1746	2.5400	3.8235		1.8082	2.4772	2.6131
H6	1.0969	2.2031	2.5533	2.9654	1.8082		2.6084	3.1164
H7	2.1728	1.1012	3.9560	2.4232	2.4772	2.6084		1.8079
H8	2.2057	1.0970	3.0763	2.4358	2.6131	3.1164	1.8079

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	112.119	C1	C2	H7	109.932
C1	C2	H8	112.815	C2	C1	Br3	112.718
C2	C1	Cl4	37.961	C2	C1	H6	112.606
Br3	C1	H5	104.636	Br3	C1	H6	105.703
Cl4	C2	H7	104.959	Cl4	C2	H8	106.026
H5	C1	H6	110.725	H7	C2	H8	110.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	C	-0.348
3	Br	-0.002
4	Cl	-0.080
5	H	0.205
6	H	0.232
7	H	0.206
8	H	0.231

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

	x	y	z	Total
	0.225	3.417	0.170	3.429
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.489	3.566	0.519
y	3.566	-36.384	-0.097
z	0.519	-0.097	-39.060

Traceless
	x	y	z
x	-7.767	3.566	0.519
y	3.566	5.890	-0.097
z	0.519	-0.097	1.877

Polar
3z²-r²	3.754
x²-y²	-9.105
xy	3.566
xz	0.519
yz	-0.097

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

	x	y	z
x	7.812	0.496	-0.631
y	0.496	6.824	0.059
z	-0.631	0.059	3.879

<r²> (average value of r²) Å²

<r²>	114.400
(<r²>)^1/2	10.696

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

using model chemistry: B3LYP/CEP-31G

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/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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