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 B3PW91/6-31G*

	hartrees
Energy at 0K	-3110.432298
Energy at 298.15K
HF Energy	-3110.432298
Nuclear repulsion energy	288.274297

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	193	185	8.06
2	A'	249	239	0.94
3	A'	649	621	58.11
4	A'	750	718	33.10
5	A'	1081	1034	1.36
6	A'	1244	1190	42.02
7	A'	1340	1282	3.24
8	A'	1508	1442	6.55
9	A'	1513	1447	1.25
10	A'	3128	2992	3.32
11	A'	3142	3006	7.36
12	A"	113	108	5.92
13	A"	771	738	4.52
14	A"	983	940	0.10
15	A"	1144	1094	2.48
16	A"	1307	1250	0.09
17	A"	3190	3052	0.75
18	A"	3219	3079	1.65

Unscaled Zero Point Vibrational Energy (zpe) 12762.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12209.4 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 B3PW91/6-31G*

A	B	C
0.95509	0.03264	0.03195

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	1.227	-0.229	0.000
Br3	-1.593	-0.486	0.000
Cl4	2.705	0.801	0.000
H5	-0.059	1.275	0.894
H6	-0.059	1.275	-0.894
H7	1.266	-0.859	0.890
H8	1.266	-0.859	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5118	1.9588	2.7092	1.0898	1.0898	2.1641	2.1641
C2	1.5118		2.8324	1.8016	2.1713	2.1713	1.0912	1.0912
Br3	1.9588	2.8324		4.4871	2.5003	2.5003	3.0181	3.0181
Cl4	2.7092	1.8016	4.4871		2.9434	2.9434	2.3706	2.3706
H5	1.0898	2.1713	2.5003	2.9434		1.7873	2.5116	3.0806
H6	1.0898	2.1713	2.5003	2.9434	1.7873		3.0806	2.5116
H7	2.1641	1.0912	3.0181	2.3706	2.5116	3.0806		1.7805
H8	2.1641	1.0912	3.0181	2.3706	3.0806	2.5116	1.7805

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	109.391	C1	C2	H7	111.464
C1	C2	H8	111.464	C2	C1	Br3	108.710
C2	C1	Cl4	38.849	C2	C1	H6	112.128
Br3	C1	H5	106.698	Br3	C1	H6	106.698
Cl4	C2	H7	107.511	Cl4	C2	H8	107.511
H5	C1	H6	110.170	H7	C2	H8	109.343

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.344
2	C	-0.427
3	Br	-0.118
4	Cl	-0.060
5	H	0.235
6	H	0.235
7	H	0.239
8	H	0.239

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

	x	y	z	Total
	-0.195	-0.056	0.000	0.203
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.961	-2.274	0.000
y	-2.274	-42.762	0.000
z	0.000	0.000	-43.021

Traceless
	x	y	z
x	-7.070	-2.274	0.000
y	-2.274	3.729	0.000
z	0.000	0.000	3.340

Polar
3z²-r²	6.681
x²-y²	-7.199
xy	-2.274
xz	0.000
yz	0.000

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

	x	y	z
x	10.033	1.935	0.000
y	1.935	6.283	0.000
z	0.000	0.000	5.130

<r²> (average value of r²) Å²

<r²>	283.741
(<r²>)^1/2	16.845

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-3110.429428
Energy at 298.15K
HF Energy	-3110.429428
Nuclear repulsion energy	304.772769

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3057	1.80
2	A	3170	3033	1.79
3	A	3121	2986	10.93
4	A	3099	2965	10.22
5	A	1494	1430	2.09
6	A	1486	1422	10.81
7	A	1356	1298	26.15
8	A	1309	1252	47.88
9	A	1228	1175	3.66
10	A	1161	1111	1.66
11	A	1053	1008	1.86
12	A	945	904	9.75
13	A	877	839	22.55
14	A	687	658	20.21
15	A	582	557	12.10
16	A	389	373	8.23
17	A	243	232	1.30
18	A	100	96	0.57

Unscaled Zero Point Vibrational Energy (zpe) 12748.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12196.1 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 B3PW91/6-31G*

A	B	C
0.29201	0.04969	0.04433

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	1.114	-0.380
C2	1.284	0.905	0.399
Br3	-1.350	-0.227	0.036
Cl4	2.160	-0.582	-0.087
H5	-0.431	2.080	-0.118
H6	0.172	1.064	-1.457
H7	1.960	1.746	0.215
H8	1.087	0.832	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5109	1.9522	2.7561	1.0924	1.0903	2.1375	2.1612
C2	1.5109		2.8896	1.7920	2.1421	2.1691	1.0947	1.0917
Br3	1.9522	2.8896		3.5296	2.4877	2.4924	3.8573	3.0193
Cl4	2.7561	1.7920	3.5296		3.7141	2.9214	2.3555	2.3607
H5	1.0924	2.1421	2.4877	3.7141		1.7857	2.4368	2.5262
H6	1.0903	2.1691	2.4924	2.9214	1.7857		2.5407	3.0754
H7	2.1375	1.0947	3.8573	2.3555	2.4368	2.5407		1.7814
H8	2.1612	1.0917	3.0193	2.3607	2.5262	3.0754	1.7814

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	112.840	C1	C2	H7	109.201
C1	C2	H8	111.263	C2	C1	Br3	112.484
C2	C1	Cl4	36.815	C2	C1	H6	111.991
Br3	C1	H5	106.119	Br3	C1	H6	106.547
Cl4	C2	H7	106.864	Cl4	C2	H8	107.396
H5	C1	H6	109.792	H7	C2	H8	109.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.349
2	C	-0.422
3	Br	-0.105
4	Cl	-0.048
5	H	0.224
6	H	0.236
7	H	0.227
8	H	0.239

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

	x	y	z	Total
	0.308	2.788	0.124	2.808
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.123	2.903	0.457
y	2.903	-39.905	-0.123
z	0.457	-0.123	-42.618

Traceless
	x	y	z
x	-5.862	2.903	0.457
y	2.903	4.965	-0.123
z	0.457	-0.123	0.896

Polar
3z²-r²	1.793
x²-y²	-7.218
xy	2.903
xz	0.457
yz	-0.123

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

	x	y	z
x	8.076	0.193	-0.290
y	0.193	7.170	0.083
z	-0.290	0.083	5.315

<r²> (average value of r²) Å²

<r²>	220.634
(<r²>)^1/2	14.854

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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