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 mPW1PW91/STO-3G

	hartrees
Energy at 0K	-3079.143779
Energy at 298.15K
HF Energy	-3079.143779
Nuclear repulsion energy	286.162071

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 mPW1PW91/STO-3G

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'	3396	2985	1.30	5.39	0.17	0.29
2	A'	3389	2979	0.01	66.16	0.11	0.20
3	A'	1654	1454	3.17	7.51	0.75	0.86
4	A'	1635	1437	1.01	15.78	0.75	0.86
5	A'	1445	1270	0.41	14.67	0.32	0.48
6	A'	1343	1181	28.39	0.03	0.64	0.78
7	A'	1132	995	1.02	10.38	0.74	0.85
8	A'	868	763	21.66	28.60	0.30	0.46
9	A'	792	696	25.68	5.40	0.36	0.53
10	A'	261	229	0.77	4.14	0.41	0.58
11	A'	195	171	8.01	0.01	0.69	0.82
12	A"	3521	3095	0.45	4.87	0.75	0.86
13	A"	3504	3080	0.00	49.41	0.75	0.86
14	A"	1394	1225	0.02	17.03	0.75	0.86
15	A"	1224	1076	0.60	0.07	0.75	0.86
16	A"	1046	919	0.07	8.80	0.75	0.86
17	A"	808	711	3.31	0.02	0.75	0.86
18	A"	100	88	6.36	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13853.3 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 12175.6 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 mPW1PW91/STO-3G

A	B	C
0.94491	0.03199	0.03131

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	1.228	-0.312	0.000
Br3	-1.631	-0.401	0.000
Cl4	2.775	0.675	0.000
H5	0.021	1.272	0.894
H6	0.021	1.272	-0.894
H7	1.249	-0.948	0.901
H8	1.249	-0.948	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5459	1.9281	2.7752	1.1015	1.1015	2.2032	2.2032
C2	1.5459		2.8598	1.8349	2.1820	2.1820	1.1029	1.1029
Br3	1.9281	2.8598		4.5349	2.5148	2.5148	3.0663	3.0663
Cl4	2.7752	1.8349	4.5349		2.9560	2.9560	2.4027	2.4027
H5	1.1015	2.1820	2.5148	2.9560		1.7872	2.5365	3.1069
H6	1.1015	2.1820	2.5148	2.9560	1.7872		3.1069	2.5365
H7	2.2032	1.1029	3.0663	2.4027	2.5365	3.1069		1.8011
H8	2.2032	1.1029	3.0663	2.4027	3.1069	2.5365	1.8011

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	110.052	C1	C2	H7	111.462
C1	C2	H8	111.462	C2	C1	Br3	110.326
C2	C1	Cl4	38.395	C2	C1	H6	109.873
Br3	C1	H5	109.148	Br3	C1	H6	109.148
Cl4	C2	H7	107.098	Cl4	C2	H8	107.098
H5	C1	H6	108.437	H7	C2	H8	109.480

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.104
3	Br	-0.008
4	Cl	-0.161
5	H	0.112
6	H	0.112
7	H	0.118
8	H	0.118

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

	x	y	z	Total
	-0.835	-0.393	0.000	0.923
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.104	-2.928	0.000
y	-2.928	-39.901	0.000
z	0.000	0.000	-39.718

Traceless
	x	y	z
x	-9.295	-2.928	0.000
y	-2.928	4.511	0.000
z	0.000	0.000	4.784

Polar
3z²-r²	9.568
x²-y²	-9.204
xy	-2.928
xz	0.000
yz	0.000

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

	x	y	z
x	5.122	1.606	0.000
y	1.606	2.539	0.000
z	0.000	0.000	1.672

<r²> (average value of r²) Å²

<r²>	287.491
(<r²>)^1/2	16.956

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/STO-3G

	hartrees
Energy at 0K	-3079.141601
Energy at 298.15K
HF Energy	-3079.141601
Nuclear repulsion energy	302.713528

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 mPW1PW91/STO-3G

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	3508	3083	0.92	28.00	0.74	0.85
2	A	3491	3068	0.30	42.90	0.75	0.86
3	A	3384	2974	0.25	56.80	0.10	0.18
4	A	3374	2965	0.06	43.36	0.17	0.29
5	A	1639	1440	1.52	11.22	0.74	0.85
6	A	1622	1425	2.98	17.20	0.74	0.85
7	A	1451	1275	11.88	6.52	0.52	0.68
8	A	1428	1255	40.73	0.86	0.65	0.79
9	A	1310	1151	0.34	17.43	0.75	0.86
10	A	1241	1090	0.77	7.03	0.75	0.86
11	A	1123	987	2.61	4.05	0.75	0.86
12	A	1019	895	6.10	5.86	0.51	0.67
13	A	949	834	12.62	2.24	0.62	0.76
14	A	778	683	9.72	10.05	0.44	0.61
15	A	696	612	4.68	11.71	0.21	0.35
16	A	400	351	6.44	2.47	0.75	0.86
17	A	234	205	1.12	1.01	0.44	0.62
18	A	87	77	1.15	1.23	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13864.9 cm^-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 12185.8 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 mPW1PW91/STO-3G

A	B	C
0.28615	0.04898	0.04365

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

Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.104	-0.383
C2	1.288	0.936	0.397
Br3	-1.355	-0.232	0.038
Cl4	2.183	-0.585	-0.086
H5	-0.449	2.098	-0.133
H6	0.166	1.081	-1.466
H7	1.961	1.784	0.180
H8	1.113	0.878	1.484

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5474	1.9233	2.8066	1.1036	1.1017	2.1849	2.2051
C2	1.5474		2.9121	1.8304	2.1557	2.1789	1.1041	1.1030
Br3	1.9233	2.9121		3.5579	2.5059	2.5098	3.8836	3.0687
Cl4	2.8066	1.8304	3.5579		3.7589	2.9579	2.3950	2.3988
H5	1.1036	2.1557	2.5059	3.7589		1.7849	2.4502	2.5579
H6	1.1017	2.1789	2.5098	2.9579	1.7849		2.5340	3.1046
H7	2.1849	1.1041	3.8836	2.3950	2.4502	2.5340		1.8006
H8	2.2051	1.1030	3.0687	2.3988	2.5579	3.1046	1.8006

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	112.111	C1	C2	H7	109.850
C1	C2	H8	111.501	C2	C1	Br3	113.642
C2	C1	Cl4	37.171	C2	C1	H6	109.522
Br3	C1	H5	108.721	Br3	C1	H6	109.099
Cl4	C2	H7	106.776	Cl4	C2	H8	107.103
H5	C1	H6	108.075	H7	C2	H8	109.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.104
3	Br	-0.003
4	Cl	-0.156
5	H	0.107
6	H	0.112
7	H	0.116
8	H	0.118

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

	x	y	z	Total
	-0.245	2.827	0.222	2.847
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.798	2.915	0.720
y	2.915	-37.980	-0.026
z	0.720	-0.026	-39.454

Traceless
	x	y	z
x	-6.080	2.915	0.720
y	2.915	4.145	-0.026
z	0.720	-0.026	1.935

Polar
3z²-r²	3.870
x²-y²	-6.817
xy	2.915
xz	0.720
yz	-0.026

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

	x	y	z
x	3.516	0.227	-0.403
y	0.227	3.521	0.037
z	-0.403	0.037	1.825

<r²> (average value of r²) Å²

<r²>	222.233
(<r²>)^1/2	14.907

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

using model chemistry: mPW1PW91/STO-3G

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: mPW1PW91/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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