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/cc-pVTZ

	hartrees
Energy at 0K	-3113.022298
Energy at 298.15K
HF Energy	-3113.022298
Nuclear repulsion energy	288.833389

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	191	183	7.22
2	A'	247	238	0.86
3	A'	648	623	57.47
4	A'	743	714	27.51
5	A'	1074	1033	1.05
6	A'	1221	1174	36.46
7	A'	1307	1257	1.20
8	A'	1480	1423	4.88
9	A'	1485	1428	3.33
10	A'	3101	2982	2.39
11	A'	3115	2995	7.00
12	A"	109	105	5.55
13	A"	765	736	3.74
14	A"	971	934	0.22
15	A"	1121	1078	1.98
16	A"	1287	1238	0.01
17	A"	3158	3037	0.42
18	A"	3186	3064	0.74

Unscaled Zero Point Vibrational Energy (zpe) 12604.4 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12120.4 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/cc-pVTZ

A	B	C
0.96519	0.03274	0.03205

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.233	-0.222	0.000
Br3	-1.588	-0.500	0.000
Cl4	2.689	0.832	0.000
H5	-0.065	1.261	0.890
H6	-0.065	1.261	-0.890
H7	1.288	-0.847	0.888
H8	1.288	-0.847	-0.888

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5053	1.9550	2.6961	1.0859	1.0859	2.1595	2.1595
C2	1.5053		2.8338	1.7983	2.1621	2.1621	1.0869	1.0869
Br3	1.9550	2.8338		4.4794	2.4919	2.4919	3.0299	3.0299
Cl4	2.6961	1.7983	4.4794		2.9258	2.9258	2.3598	2.3598
H5	1.0859	2.1621	2.4919	2.9258		1.7795	2.5045	3.0713
H6	1.0859	2.1621	2.4919	2.9258	1.7795		3.0713	2.5045
H7	2.1595	1.0869	3.0299	2.3598	2.5045	3.0713		1.7759
H8	2.1595	1.0869	3.0299	2.3598	3.0713	2.5045	1.7759

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	109.078	C1	C2	H7	111.822
C1	C2	H8	111.822	C2	C1	Br3	109.267
C2	C1	Cl4	39.076	C2	C1	H6	112.089
Br3	C1	H5	106.528	Br3	C1	H6	106.528
Cl4	C2	H7	107.165	Cl4	C2	H8	107.165
H5	C1	H6	110.031	H7	C2	H8	109.572

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.106
3	Br	-0.124
4	Cl	-0.165
5	H	0.136
6	H	0.136
7	H	0.137
8	H	0.137

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

	x	y	z	Total
	-0.040	-0.014	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.928	-2.283	0.000
y	-2.283	-43.253	0.000
z	0.000	0.000	-43.340

Traceless
	x	y	z
x	-6.632	-2.283	0.000
y	-2.283	3.381	0.000
z	0.000	0.000	3.251

Polar
3z²-r²	6.501
x²-y²	-6.675
xy	-2.283
xz	0.000
yz	0.000

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

	x	y	z
x	11.433	2.006	0.000
y	2.006	7.372	0.000
z	0.000	0.000	5.967

<r²> (average value of r²) Å²

<r²>	283.074
(<r²>)^1/2	16.825

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-3113.019347
Energy at 298.15K
HF Energy	-3113.019347
Nuclear repulsion energy	304.448596

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3041	1.24
2	A	3139	3019	1.14
3	A	3093	2974	11.32
4	A	3074	2956	8.90
5	A	1463	1407	4.94
6	A	1456	1400	9.08
7	A	1326	1275	17.85
8	A	1287	1237	46.66
9	A	1207	1160	2.06
10	A	1142	1098	1.07
11	A	1045	1005	2.18
12	A	931	895	9.33
13	A	869	836	21.29
14	A	680	654	19.62
15	A	581	559	10.98
16	A	384	369	7.20
17	A	240	231	1.30
18	A	95	91	0.56

Unscaled Zero Point Vibrational Energy (zpe) 12586.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12103.4 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/cc-pVTZ

A	B	C
0.29900	0.04895	0.04390

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.094	-0.383
C2	1.281	0.895	0.402
Br3	-1.360	-0.224	0.036
Cl4	2.179	-0.573	-0.086
H5	-0.422	2.062	-0.139
H6	0.184	1.029	-1.454
H7	1.948	1.740	0.222
H8	1.087	0.813	1.468

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5047	1.9487	2.7495	1.0888	1.0866	2.1275	2.1586
C2	1.5047		2.8923	1.7884	2.1342	2.1594	1.0906	1.0875
Br3	1.9487	2.8923		3.5591	2.4775	2.4845	3.8515	3.0200
Cl4	2.7495	1.7884	3.5591		3.7028	2.9009	2.3443	2.3516
H5	1.0888	2.1342	2.4775	3.7028		1.7786	2.4183	2.5338
H6	1.0866	2.1594	2.4845	2.9009	1.7786		2.5344	3.0660
H7	2.1275	1.0906	3.8515	2.3443	2.4183	2.5344		1.7752
H8	2.1586	1.0875	3.0200	2.3516	2.5338	3.0660	1.7752

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	112.942	C1	C2	H7	109.082
C1	C2	H8	111.758	C2	C1	Br3	113.134
C2	C1	Cl4	36.796	C2	C1	H6	111.881
Br3	C1	H5	105.794	Br3	C1	H6	106.387
Cl4	C2	H7	106.504	Cl4	C2	H8	107.187
H5	C1	H6	109.689	H7	C2	H8	109.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.156
2	C	-0.113
3	Br	-0.108
4	Cl	-0.147
5	H	0.127
6	H	0.133
7	H	0.128
8	H	0.135

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

	x	y	z	Total
	0.383	2.664	0.102	2.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.496	2.658	0.439
y	2.658	-40.426	-0.096
z	0.439	-0.096	-42.990

Traceless
	x	y	z
x	-5.788	2.658	0.439
y	2.658	4.817	-0.096
z	0.439	-0.096	0.971

Polar
3z²-r²	1.942
x²-y²	-7.070
xy	2.658
xz	0.439
yz	-0.096

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

	x	y	z
x	9.437	0.279	-0.204
y	0.279	8.101	0.040
z	-0.204	0.040	6.272

<r²> (average value of r²) Å²

<r²>	222.491
(<r²>)^1/2	14.916

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

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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