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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-3110.510435
Energy at 298.15K
HF Energy	-3110.510435
Nuclear repulsion energy	288.591822

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 wB97X-D/6-31G*

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'	3153	2991	7.57	36.51	0.08	0.14
2	A'	3140	2979	3.25	111.02	0.08	0.15
3	A'	1526	1447	0.74	16.79	0.75	0.86
4	A'	1520	1441	7.77	1.27	0.75	0.86
5	A'	1362	1292	2.55	13.10	0.58	0.73
6	A'	1264	1199	43.34	2.22	0.43	0.60
7	A'	1083	1027	1.39	7.47	0.75	0.86
8	A'	774	735	28.83	41.71	0.30	0.46
9	A'	671	637	55.47	10.75	0.25	0.40
10	A'	255	242	0.90	4.68	0.33	0.50
11	A'	200	190	7.58	0.15	0.28	0.43
12	A"	3230	3064	1.66	11.88	0.75	0.86
13	A"	3204	3039	0.71	87.39	0.75	0.86
14	A"	1319	1251	0.09	10.63	0.75	0.86
15	A"	1159	1099	2.37	0.32	0.75	0.86
16	A"	995	944	0.11	8.15	0.75	0.86
17	A"	777	737	3.99	0.03	0.75	0.86
18	A"	113	107	6.23	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12872.6 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12209.7 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 wB97X-D/6-31G*

A	B	C
0.95719	0.03269	0.03200

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	1.228	-0.239	0.000
Br3	-1.595	-0.475	0.000
Cl4	2.708	0.786	0.000
H5	-0.051	1.271	0.893
H6	-0.051	1.271	-0.893
H7	1.264	-0.867	0.890
H8	1.264	-0.867	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5150	1.9511	2.7110	1.0891	1.0891	2.1652	2.1652
C2	1.5150		2.8329	1.7996	2.1703	2.1703	1.0903	1.0903
Br3	1.9511	2.8329		4.4834	2.4955	2.4955	3.0198	3.0198
Cl4	2.7110	1.7996	4.4834		2.9396	2.9396	2.3684	2.3684
H5	1.0891	2.1703	2.4955	2.9396		1.7853	2.5100	3.0786
H6	1.0891	2.1703	2.4955	2.9396	1.7853		3.0786	2.5100
H7	2.1652	1.0903	3.0198	2.3684	2.5100	3.0786		1.7800
H8	2.1652	1.0903	3.0198	2.3684	3.0786	2.5100	1.7800

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	109.451	C1	C2	H7	111.375
C1	C2	H8	111.375	C2	C1	Br3	108.984
C2	C1	Cl4	38.749	C2	C1	H6	111.861
Br3	C1	H5	106.891	Br3	C1	H6	106.891
Cl4	C2	H7	107.533	Cl4	C2	H8	107.533
H5	C1	H6	110.099	H7	C2	H8	109.425

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.330
2	C	-0.408
3	Br	-0.126
4	Cl	-0.068
5	H	0.231
6	H	0.231
7	H	0.235
8	H	0.235

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

	x	y	z	Total
	-0.211	-0.073	0.000	0.223
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.191	-2.280	0.000
y	-2.280	-42.792	0.000
z	0.000	0.000	-43.057

Traceless
	x	y	z
x	-7.266	-2.280	0.000
y	-2.280	3.832	0.000
z	0.000	0.000	3.434

Polar
3z²-r²	6.869
x²-y²	-7.399
xy	-2.280
xz	0.000
yz	0.000

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

	x	y	z
x	9.762	1.884	0.000
y	1.884	6.241	0.000
z	0.000	0.000	5.130

<r²> (average value of r²) Å²

<r²>	283.401
(<r²>)^1/2	16.835

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-3110.507968
Energy at 298.15K
HF Energy	-3110.507968
Nuclear repulsion energy	305.092539

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 wB97X-D/6-31G*

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	3209	3044	1.61	45.09	0.75	0.86
2	A	3187	3023	1.79	84.03	0.75	0.86
3	A	3135	2974	11.42	133.31	0.06	0.11
4	A	3117	2956	9.74	98.60	0.21	0.34
5	A	1509	1432	2.37	8.05	0.71	0.83
6	A	1502	1424	11.26	16.08	0.75	0.86
7	A	1373	1302	25.85	3.96	0.75	0.86
8	A	1328	1259	47.19	1.37	0.51	0.67
9	A	1245	1181	2.68	17.06	0.74	0.85
10	A	1175	1114	1.60	6.16	0.73	0.85
11	A	1061	1006	1.83	3.56	0.75	0.85
12	A	957	908	9.43	6.28	0.43	0.61
13	A	890	844	21.13	1.69	0.71	0.83
14	A	703	666	18.90	9.52	0.42	0.59
15	A	600	569	11.91	15.44	0.20	0.33
16	A	398	377	7.71	2.47	0.71	0.83
17	A	248	235	1.22	1.04	0.32	0.49
18	A	102	97	0.65	1.27	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12867.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12205.2 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 wB97X-D/6-31G*

A	B	C
0.29291	0.04975	0.04441

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	1.110	-0.382
C2	1.282	0.905	0.400
Br3	-1.348	-0.227	0.036
Cl4	2.160	-0.580	-0.087
H5	-0.433	2.076	-0.122
H6	0.172	1.059	-1.457
H7	1.953	1.747	0.215
H8	1.083	0.831	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5139	1.9452	2.7566	1.0913	1.0897	2.1378	2.1628
C2	1.5139		2.8862	1.7919	2.1418	2.1686	1.0931	1.0909
Br3	1.9452	2.8862		3.5279	2.4837	2.4891	3.8507	3.0151
Cl4	2.7566	1.7919	3.5279		3.7121	2.9178	2.3556	2.3610
H5	1.0913	2.1418	2.4837	3.7121		1.7837	2.4322	2.5273
H6	1.0897	2.1686	2.4891	2.9178	1.7837		2.5377	3.0742
H7	2.1378	1.0931	3.8507	2.3556	2.4322	2.5377		1.7804
H8	2.1628	1.0909	3.0151	2.3610	2.5273	3.0742	1.7804

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	112.723	C1	C2	H7	109.109
C1	C2	H8	111.225	C2	C1	Br3	112.504
C2	C1	Cl4	36.841	C2	C1	H6	111.768
Br3	C1	H5	106.335	Br3	C1	H6	106.787
Cl4	C2	H7	106.967	Cl4	C2	H8	107.463
H5	C1	H6	109.738	H7	C2	H8	109.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.335
2	C	-0.405
3	Br	-0.114
4	Cl	-0.057
5	H	0.221
6	H	0.232
7	H	0.223
8	H	0.234

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

	x	y	z	Total
	0.287	2.827	0.128	2.844
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.277	2.954	0.463
y	2.954	-39.937	-0.127
z	0.463	-0.127	-42.653

Traceless
	x	y	z
x	-5.982	2.954	0.463
y	2.954	5.029	-0.127
z	0.463	-0.127	0.954

Polar
3z²-r²	1.907
x²-y²	-7.341
xy	2.954
xz	0.463
yz	-0.127

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

	x	y	z
x	7.941	0.198	-0.316
y	0.198	7.137	0.080
z	-0.316	0.080	5.305

<r²> (average value of r²) Å²

<r²>	220.375
(<r²>)^1/2	14.845

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

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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