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 B2PLYP/6-31+G**

	hartrees
Energy at 0K	-3109.812146
Energy at 298.15K
HF Energy	-3109.636394
Nuclear repulsion energy	287.746978

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 B2PLYP/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'	3158	3007	7.83	24.17	0.06	0.12
2	A'	3147	2997	2.28	127.07	0.07	0.13
3	A'	1518	1446	0.15	11.49	0.68	0.81
4	A'	1516	1444	6.68	0.26	0.74	0.85
5	A'	1358	1294	2.11	19.89	0.39	0.56
6	A'	1263	1203	55.20	3.22	0.26	0.41
7	A'	1086	1034	1.00	7.58	0.75	0.86
8	A'	754	718	26.07	59.19	0.27	0.42
9	A'	654	622	62.23	13.98	0.22	0.36
10	A'	252	240	0.62	5.73	0.28	0.44
11	A'	192	182	7.79	0.16	0.20	0.34
12	A"	3236	3082	0.61	6.16	0.75	0.86
13	A"	3212	3059	0.44	85.72	0.75	0.86
14	A"	1315	1252	0.09	8.14	0.75	0.86
15	A"	1152	1097	2.70	0.27	0.75	0.86
16	A"	1006	958	0.25	4.46	0.75	0.86
17	A"	785	748	2.75	0.02	0.75	0.86
18	A"	139	132	5.96	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12870.1 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12257.4 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 B2PLYP/6-31+G**

A	B	C
0.96157	0.03247	0.03179

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.635	0.000
C2	1.246	-0.221	0.000
Br3	-1.591	-0.513	0.000
Cl4	2.691	0.861	0.000
H5	-0.066	1.254	0.891
H6	-0.066	1.254	-0.891
H7	1.304	-0.844	0.889
H8	1.304	-0.844	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5118	1.9621	2.7001	1.0866	1.0866	2.1634	2.1634
C2	1.5118		2.8523	1.8051	2.1658	2.1658	1.0874	1.0874
Br3	1.9621	2.8523		4.4970	2.4982	2.4982	3.0471	3.0471
Cl4	2.7001	1.8051	4.4970		2.9235	2.9235	2.3710	2.3710
H5	1.0866	2.1658	2.4982	2.9235		1.7814	2.5062	3.0739
H6	1.0866	2.1658	2.4982	2.9235	1.7814		3.0739	2.5062
H7	2.1634	1.0874	3.0471	2.3710	2.5062	3.0739		1.7782
H8	2.1634	1.0874	3.0471	2.3710	3.0739	2.5062	1.7782

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	108.668	C1	C2	H7	111.641
C1	C2	H8	111.641	C2	C1	Br3	109.704
C2	C1	Cl4	39.297	C2	C1	H6	111.881
Br3	C1	H5	106.491	Br3	C1	H6	106.491
Cl4	C2	H7	107.509	Cl4	C2	H8	107.509
H5	C1	H6	110.108	H7	C2	H8	109.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.301
2	C	-0.315
3	Br	-0.135
4	Cl	-0.044
5	H	0.194
6	H	0.194
7	H	0.203
8	H	0.203

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

	x	y	z	Total
	-0.051	-0.046	0.000	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.265	-2.517	-0.008
y	-2.517	-44.223	-0.002
z	-0.008	-0.002	-44.281

Traceless
	x	y	z
x	-7.013	-2.517	-0.008
y	-2.517	3.550	-0.002
z	-0.008	-0.002	3.463

Polar
3z²-r²	6.927
x²-y²	-7.042
xy	-2.517
xz	-0.008
yz	-0.002

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

	x	y	z
x	11.014	1.922	-0.001
y	1.922	7.459	-0.001
z	-0.001	-0.001	6.274

<r²> (average value of r²) Å²

<r²>	285.789
(<r²>)^1/2	16.905

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-3109.808405
Energy at 298.15K
HF Energy	-3109.632475
Nuclear repulsion energy	301.997139

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 B2PLYP/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	3212	3059	0.74	36.53	0.75	0.86
2	A	3194	3042	1.02	80.84	0.75	0.86
3	A	3136	2987	12.48	154.76	0.04	0.08
4	A	3120	2971	9.21	100.48	0.21	0.34
5	A	1501	1429	0.60	4.69	0.74	0.85
6	A	1496	1424	12.76	13.15	0.73	0.84
7	A	1367	1302	29.56	3.24	0.72	0.84
8	A	1326	1262	61.16	3.02	0.24	0.38
9	A	1239	1180	2.49	11.28	0.70	0.82
10	A	1167	1112	2.11	3.14	0.72	0.84
11	A	1069	1018	1.03	2.55	0.75	0.85
12	A	949	904	9.00	6.98	0.22	0.36
13	A	898	855	20.09	1.46	0.74	0.85
14	A	685	652	23.77	10.60	0.38	0.56
15	A	576	549	13.33	18.15	0.16	0.28
16	A	395	376	7.17	2.18	0.70	0.83
17	A	251	239	1.32	1.87	0.19	0.33
18	A	92	88	0.72	1.12	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12836.8 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12225.7 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 B2PLYP/6-31+G**

A	B	C
0.30493	0.04733	0.04281

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.022	1.074	-0.400
C2	1.278	0.882	0.419
Br3	-1.383	-0.222	0.036
Cl4	2.224	-0.561	-0.087
H5	-0.406	2.051	-0.183
H6	0.214	0.981	-1.466
H7	1.928	1.745	0.273
H8	1.054	0.775	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5115	1.9597	2.7596	1.0892	1.0872	2.1299	2.1634
C2	1.5115		2.9058	1.7975	2.1369	2.1667	1.0908	1.0878
Br3	1.9597	2.9058		3.6244	2.4832	2.5004	3.8583	3.0017
Cl4	2.7596	1.7975	3.6244		3.7078	2.8840	2.3524	2.3668
H5	1.0892	2.1369	2.4832	3.7078		1.7823	2.3980	2.5532
H6	1.0872	2.1667	2.5004	2.8840	1.7823		2.5580	3.0684
H7	2.1299	1.0908	3.8583	2.3524	2.3980	2.5580		1.7777
H8	2.1634	1.0878	3.0017	2.3668	2.5532	3.0684	1.7777

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	112.734	C1	C2	H7	108.784
C1	C2	H8	111.633	C2	C1	Br3	113.042
C2	C1	Cl4	36.924	C2	C1	H6	111.941
Br3	C1	H5	105.479	Br3	C1	H6	106.770
Cl4	C2	H7	106.487	Cl4	C2	H8	107.673
H5	C1	H6	109.948	H7	C2	H8	109.366

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.270
2	C	-0.317
3	Br	-0.147
4	Cl	-0.033
5	H	0.181
6	H	0.194
7	H	0.190
8	H	0.203

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

	x	y	z	Total
	0.361	2.784	0.115	2.810
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.943	2.896	0.463
y	2.896	-41.312	-0.129
z	0.463	-0.129	-43.839

Traceless
	x	y	z
x	-6.368	2.896	0.463
y	2.896	5.079	-0.129
z	0.463	-0.129	1.289

Polar
3z²-r²	2.577
x²-y²	-7.631
xy	2.896
xz	0.463
yz	-0.129

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

	x	y	z
x	9.352	0.184	-0.293
y	0.184	7.995	0.072
z	-0.293	0.072	6.530

<r²> (average value of r²) Å²

<r²>	227.821
(<r²>)^1/2	15.094

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

using model chemistry: B2PLYP/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: B2PLYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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