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	-3110.437480
Energy at 298.15K
HF Energy	-3110.437480
Nuclear repulsion energy	288.365427

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'	192	184	8.01
2	A'	249	239	0.99
3	A'	649	622	57.67
4	A'	749	717	32.67
5	A'	1078	1033	1.37
6	A'	1232	1180	40.17
7	A'	1325	1270	2.67
8	A'	1491	1429	6.53
9	A'	1498	1435	1.22
10	A'	3120	2991	2.99
11	A'	3134	3004	7.09
12	A"	112	107	5.89
13	A"	767	735	4.43
14	A"	976	935	0.08
15	A"	1133	1086	2.32
16	A"	1296	1242	0.07
17	A"	3186	3053	0.67
18	A"	3214	3080	1.28

Unscaled Zero Point Vibrational Energy (zpe) 12699.1 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12170.8 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
0.95578	0.03266	0.03196

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	0.655	0.000
C2	1.225	-0.230	0.000
Br3	-1.593	-0.483	0.000
Cl4	2.707	0.796	0.000
H5	-0.059	1.275	0.894
H6	-0.059	1.275	-0.894
H7	1.263	-0.859	0.890
H8	1.263	-0.859	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5112	1.9580	2.7102	1.0893	1.0893	2.1629	2.1629
C2	1.5112		2.8303	1.8017	2.1709	2.1709	1.0906	1.0906
Br3	1.9580	2.8303		4.4863	2.4985	2.4985	3.0153	3.0153
Cl4	2.7102	1.8017	4.4863		2.9458	2.9458	2.3697	2.3697
H5	1.0893	2.1709	2.4985	2.9458		1.7870	2.5104	3.0794
H6	1.0893	2.1709	2.4985	2.9458	1.7870		3.0794	2.5104
H7	2.1629	1.0906	3.0153	2.3697	2.5104	3.0794		1.7798
H8	2.1629	1.0906	3.0153	2.3697	3.0794	2.5104	1.7798

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	109.476	C1	C2	H7	111.445
C1	C2	H8	111.445	C2	C1	Br3	108.655
C2	C1	Cl4	38.809	C2	C1	H6	112.174
Br3	C1	H5	106.649	Br3	C1	H6	106.649
Cl4	C2	H7	107.476	Cl4	C2	H8	107.476
H5	C1	H6	110.221	H7	C2	H8	109.365

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.261
2	C	-0.352
3	Br	-0.125
4	Cl	-0.063
5	H	0.197
6	H	0.197
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
	-0.199	-0.053	0.000	0.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.952	-2.269	0.000
y	-2.269	-42.737	0.000
z	0.000	0.000	-43.024

Traceless
	x	y	z
x	-7.072	-2.269	0.000
y	-2.269	3.751	0.000
z	0.000	0.000	3.320

Polar
3z²-r²	6.641
x²-y²	-7.215
xy	-2.269
xz	0.000
yz	0.000

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

	x	y	z
x	10.089	1.928	0.000
y	1.928	6.319	0.000
z	0.000	0.000	5.167

<r²> (average value of r²) Å²

<r²>	283.603
(<r²>)^1/2	16.841

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-3110.434678
Energy at 298.15K
HF Energy	-3110.434678
Nuclear repulsion energy	304.824022

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	3191	3058	1.37
2	A	3166	3035	1.56
3	A	3113	2984	10.11
4	A	3093	2964	9.85
5	A	1476	1415	2.12
6	A	1468	1407	10.91
7	A	1343	1287	24.51
8	A	1296	1242	46.86
9	A	1218	1168	3.31
10	A	1152	1104	1.52
11	A	1049	1005	1.96
12	A	938	899	9.62
13	A	871	835	22.40
14	A	685	657	20.03
15	A	581	557	11.93
16	A	388	372	8.28
17	A	241	231	1.32
18	A	100	96	0.57

Unscaled Zero Point Vibrational Energy (zpe) 12684.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12157.1 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
0.29239	0.04968	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	0.006	1.113	-0.381
C2	1.282	0.904	0.399
Br3	-1.350	-0.227	0.036
Cl4	2.161	-0.581	-0.087
H5	-0.432	2.078	-0.118
H6	0.171	1.062	-1.457
H7	1.958	1.745	0.218
H8	1.083	0.828	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5100	1.9517	2.7562	1.0919	1.0898	2.1370	2.1596
C2	1.5100		2.8879	1.7923	2.1412	2.1689	1.0940	1.0911
Br3	1.9517	2.8879		3.5305	2.4859	2.4909	3.8556	3.0149
Cl4	2.7562	1.7923	3.5305		3.7137	2.9213	2.3543	2.3595
H5	1.0919	2.1412	2.4859	3.7137		1.7855	2.4365	2.5255
H6	1.0898	2.1689	2.4909	2.9213	1.7855		2.5422	3.0739
H7	2.1370	1.0940	3.8556	2.3543	2.4365	2.5422		1.7811
H8	2.1596	1.0911	3.0149	2.3595	2.5255	3.0739	1.7811

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	112.879	C1	C2	H7	109.261
C1	C2	H8	111.235	C2	C1	Br3	112.449
C2	C1	Cl4	36.806	C2	C1	H6	112.066
Br3	C1	H5	106.049	Br3	C1	H6	106.493
Cl4	C2	H7	106.801	Cl4	C2	H8	107.319
H5	C1	H6	109.851	H7	C2	H8	109.193

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.266
2	C	-0.347
3	Br	-0.112
4	Cl	-0.051
5	H	0.187
6	H	0.197
7	H	0.190
8	H	0.202

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

	x	y	z	Total
	0.306	2.782	0.124	2.801
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.112	2.889	0.470
y	2.889	-39.920	-0.129
z	0.470	-0.129	-42.607

Traceless
	x	y	z
x	-5.848	2.889	0.470
y	2.889	4.939	-0.129
z	0.470	-0.129	0.909

Polar
3z²-r²	1.819
x²-y²	-7.192
xy	2.889
xz	0.470
yz	-0.129

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

	x	y	z
x	8.131	0.193	-0.286
y	0.193	7.214	0.082
z	-0.286	0.082	5.356

<r²> (average value of r²) Å²

<r²>	220.617
(<r²>)^1/2	14.853

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)