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/6-31+G**

	hartrees
Energy at 0K	-3110.554519
Energy at 298.15K
HF Energy	-3110.554519
Nuclear repulsion energy	286.439133

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/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'	3125	3013	7.02	27.29	0.06	0.11
2	A'	3114	3002	2.28	128.93	0.06	0.12
3	A'	1498	1445	0.12	11.05	0.71	0.83
4	A'	1495	1442	7.02	0.13	0.53	0.69
5	A'	1330	1283	1.78	24.25	0.39	0.56
6	A'	1244	1199	53.73	3.32	0.24	0.39
7	A'	1067	1029	0.95	8.21	0.74	0.85
8	A'	723	697	26.00	72.36	0.27	0.43
9	A'	634	611	73.28	12.85	0.21	0.35
10	A'	246	237	0.70	6.17	0.28	0.44
11	A'	188	181	8.24	0.18	0.20	0.33
12	A"	3201	3086	0.61	6.89	0.75	0.86
13	A"	3175	3062	0.45	88.04	0.75	0.86
14	A"	1297	1251	0.08	7.73	0.75	0.86
15	A"	1135	1095	2.58	0.25	0.75	0.86
16	A"	987	952	0.20	4.40	0.75	0.86
17	A"	776	748	3.26	0.01	0.75	0.86
18	A"	137	132	5.99	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12685.5 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12231.4 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 B3LYP/6-31+G**

A	B	C
0.95655	0.03216	0.03148

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.637	0.000
C2	1.247	-0.220	0.000
Br3	-1.598	-0.518	0.000
Cl4	2.704	0.871	0.000
H5	-0.071	1.256	0.893
H6	-0.071	1.256	-0.893
H7	1.314	-0.844	0.891
H8	1.314	-0.844	-0.891

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5131	1.9715	2.7136	1.0888	1.0888	2.1708	2.1708
C2	1.5131		2.8604	1.8201	2.1711	2.1711	1.0898	1.0898
Br3	1.9715	2.8604		4.5201	2.5050	2.5050	3.0624	3.0624
Cl4	2.7136	1.8201	4.5201		2.9400	2.9400	2.3803	2.3803
H5	1.0888	2.1711	2.5050	2.9400		1.7857	2.5151	3.0838
H6	1.0888	2.1711	2.5050	2.9400	1.7857		3.0838	2.5151
H7	2.1708	1.0898	3.0624	2.3803	2.5151	3.0838		1.7830
H8	2.1708	1.0898	3.0624	2.3803	3.0838	2.5151	1.7830

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	108.653	C1	C2	H7	111.993
C1	C2	H8	111.993	C2	C1	Br3	109.639
C2	C1	Cl4	39.456	C2	C1	H6	112.081
Br3	C1	H5	106.268	Br3	C1	H6	106.268
Cl4	C2	H7	107.087	Cl4	C2	H8	107.087
H5	C1	H6	110.173	H7	C2	H8	109.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.311
2	C	-0.337
3	Br	-0.124
4	Cl	-0.045
5	H	0.199
6	H	0.199
7	H	0.210
8	H	0.210

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

	x	y	z	Total
	-0.110	-0.077	0.000	0.134
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.240	-2.632	0.000
y	-2.632	-44.090	0.000
z	0.000	0.000	-44.126

Traceless
	x	y	z
x	-7.133	-2.632	0.000
y	-2.632	3.594	0.000
z	0.000	0.000	3.539

Polar
3z²-r²	7.078
x²-y²	-7.151
xy	-2.632
xz	0.000
yz	0.000

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

	x	y	z
x	11.457	1.992	0.000
y	1.992	7.622	0.000
z	0.000	0.000	6.399

<r²> (average value of r²) Å²

<r²>	288.217
(<r²>)^1/2	16.977

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-3110.550689
Energy at 298.15K
HF Energy	-3110.550689
Nuclear repulsion energy	300.163451

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/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	3175	3062	0.72	37.12	0.75	0.86
2	A	3156	3043	0.95	82.82	0.75	0.85
3	A	3102	2990	11.84	163.65	0.04	0.08
4	A	3083	2972	8.83	111.20	0.21	0.35
5	A	1479	1426	1.59	5.19	0.75	0.86
6	A	1474	1421	12.98	13.00	0.73	0.84
7	A	1343	1295	28.07	4.08	0.67	0.81
8	A	1304	1257	64.61	3.27	0.22	0.36
9	A	1222	1178	2.40	11.54	0.71	0.83
10	A	1151	1110	1.93	3.17	0.72	0.84
11	A	1051	1013	1.16	2.32	0.72	0.84
12	A	929	896	9.93	7.62	0.22	0.36
13	A	883	852	22.10	1.39	0.74	0.85
14	A	660	637	27.67	10.89	0.40	0.57
15	A	562	542	14.23	18.28	0.16	0.28
16	A	390	376	7.99	2.28	0.71	0.83
17	A	248	239	1.50	2.11	0.19	0.32
18	A	91	88	0.76	1.17	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12650.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12197.7 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 B3LYP/6-31+G**

A	B	C
0.30564	0.04641	0.04209

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.023	1.069	-0.403
C2	1.278	0.883	0.422
Br3	-1.396	-0.222	0.036
Cl4	2.250	-0.557	-0.086
H5	-0.406	2.051	-0.192
H6	0.216	0.970	-1.470
H7	1.927	1.752	0.282
H8	1.054	0.766	1.483

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5128	1.9679	2.7759	1.0917	1.0894	2.1350	2.1702
C2	1.5128		2.9183	1.8104	2.1395	2.1716	1.0936	1.0903
Br3	1.9679	2.9183		3.6632	2.4891	2.5072	3.8723	3.0121
Cl4	2.7759	1.8104	3.6632		3.7243	2.8961	2.3604	2.3754
H5	1.0917	2.1395	2.4891	3.7243		1.7855	2.3997	2.5671
H6	1.0894	2.1716	2.5072	2.8961	1.7855		2.5708	3.0765
H7	2.1350	1.0936	3.8723	2.3604	2.3997	2.5708		1.7816
H8	2.1702	1.0903	3.0121	2.3754	2.5671	3.0765	1.7816

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	112.987	C1	C2	H7	108.939
C1	C2	H8	111.940	C2	C1	Br3	113.302
C2	C1	Cl4	36.900	C2	C1	H6	112.105
Br3	C1	H5	105.263	Br3	C1	H6	106.621
Cl4	C2	H7	106.096	Cl4	C2	H8	107.333
H5	C1	H6	109.890	H7	C2	H8	109.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.335
3	Br	-0.136
4	Cl	-0.033
5	H	0.186
6	H	0.198
7	H	0.196
8	H	0.209

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

	x	y	z	Total
	0.314	2.808	0.125	2.828
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.942	2.954	0.487
y	2.954	-41.161	-0.137
z	0.487	-0.137	-43.659

Traceless
	x	y	z
x	-6.532	2.954	0.487
y	2.954	5.140	-0.137
z	0.487	-0.137	1.392

Polar
3z²-r²	2.785
x²-y²	-7.781
xy	2.954
xz	0.487
yz	-0.137

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

	x	y	z
x	9.678	0.166	-0.282
y	0.166	8.140	0.072
z	-0.282	0.072	6.668

<r²> (average value of r²) Å²

<r²>	230.965
(<r²>)^1/2	15.198

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

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: B3LYP/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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