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 B2PLYP/6-311G*

	hartrees
Energy at 0K	-3112.289833
Energy at 298.15K
HF Energy	-3112.110971
Nuclear repulsion energy	287.509663

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 B2PLYP/6-311G*

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'	3143	3143	13.10	10.89	0.08	0.14
2	A'	3134	3134	1.54	146.18	0.08	0.15
3	A'	1518	1518	1.17	12.87	0.72	0.84
4	A'	1517	1517	6.28	2.70	0.72	0.84
5	A'	1361	1361	3.27	14.74	0.62	0.77
6	A'	1267	1267	50.28	3.12	0.52	0.69
7	A'	1080	1080	1.01	9.66	0.74	0.85
8	A'	745	745	28.15	56.22	0.30	0.46
9	A'	645	645	61.05	12.87	0.25	0.40
10	A'	249	249	0.83	5.01	0.38	0.55
11	A'	197	197	7.56	0.19	0.31	0.48
12	A"	3218	3218	3.91	2.79	0.75	0.86
13	A"	3195	3195	0.47	96.78	0.75	0.86
14	A"	1325	1325	0.21	5.67	0.75	0.86
15	A"	1165	1165	4.77	0.09	0.75	0.86
16	A"	1003	1003	0.20	6.47	0.75	0.86
17	A"	783	783	4.83	0.03	0.75	0.86
18	A"	117	117	5.84	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12831.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12831.6 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 B2PLYP/6-311G*

A	B	C
0.95966	0.03242	0.03174

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.239	-0.222	0.000
Br3	-1.595	-0.505	0.000
Cl4	2.701	0.842	0.000
H5	-0.062	1.264	0.890
H6	-0.062	1.264	-0.890
H7	1.295	-0.844	0.889
H8	1.295	-0.844	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5114	1.9659	2.7079	1.0860	1.0860	2.1637	2.1637
C2	1.5114		2.8473	1.8080	2.1656	2.1656	1.0863	1.0863
Br3	1.9659	2.8473		4.5016	2.5047	2.5047	3.0419	3.0419
Cl4	2.7079	1.8080	4.5016		2.9325	2.9325	2.3681	2.3681
H5	1.0860	2.1656	2.5047	2.9325		1.7791	2.5068	3.0735
H6	1.0860	2.1656	2.5047	2.9325	1.7791		3.0735	2.5068
H7	2.1637	1.0863	3.0419	2.3681	2.5068	3.0735		1.7776
H8	2.1637	1.0863	3.0419	2.3681	3.0735	2.5068	1.7776

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	108.999	C1	C2	H7	111.753
C1	C2	H8	111.753	C2	C1	Br3	109.237
C2	C1	Cl4	39.147	C2	C1	H6	111.933
Br3	C1	H5	106.734	Br3	C1	H6	106.734
Cl4	C2	H7	107.158	Cl4	C2	H8	107.158
H5	C1	H6	109.997	H7	C2	H8	109.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.499
2	C	-0.474
3	Br	-0.045
4	Cl	-0.085
5	H	0.276
6	H	0.276
7	H	0.275
8	H	0.275

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

	x	y	z	Total
	-0.194	-0.067	0.000	0.205
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.384	-2.390	-0.009
y	-2.390	-44.088	-0.003
z	-0.009	-0.003	-44.172

Traceless
	x	y	z
x	-7.254	-2.390	-0.009
y	-2.390	3.690	-0.003
z	-0.009	-0.003	3.564

Polar
3z²-r²	7.129
x²-y²	-7.296
xy	-2.390
xz	-0.009
yz	-0.003

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

	x	y	z
x	10.486	2.280	0.000
y	2.280	6.428	0.000
z	0.000	0.000	4.832

<r²> (average value of r²) Å²

<r²>	286.187
(<r²>)^1/2	16.917

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-3112.286642
Energy at 298.15K
HF Energy	-3112.107597
Nuclear repulsion energy	303.249336

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 B2PLYP/6-311G*

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	3192	3192	4.12	36.39	0.75	0.86
2	A	3174	3174	1.96	94.16	0.75	0.86
3	A	3121	3121	17.44	164.96	0.04	0.07
4	A	3106	3106	10.35	94.88	0.26	0.41
5	A	1501	1501	2.03	6.23	0.69	0.82
6	A	1495	1495	10.93	12.95	0.73	0.85
7	A	1375	1375	28.18	3.38	0.74	0.85
8	A	1332	1332	50.43	1.88	0.58	0.73
9	A	1243	1243	5.21	13.90	0.74	0.85
10	A	1176	1176	3.31	5.65	0.74	0.85
11	A	1060	1060	1.13	2.61	0.74	0.85
12	A	954	954	10.37	7.03	0.43	0.60
13	A	891	891	24.13	2.01	0.74	0.85
14	A	683	683	23.27	10.51	0.43	0.61
15	A	578	578	12.20	15.94	0.21	0.34
16	A	390	390	7.28	2.73	0.71	0.83
17	A	247	247	1.19	1.51	0.53	0.69
18	A	101	101	0.54	1.94	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12809.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12809.2 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 B2PLYP/6-311G*

A	B	C
0.29567	0.04863	0.04359

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.101	-0.385
C2	1.288	0.900	0.405
Br3	-1.365	-0.225	0.036
Cl4	2.186	-0.577	-0.086
H5	-0.416	2.071	-0.141
H6	0.191	1.038	-1.455
H7	1.954	1.744	0.224
H8	1.090	0.819	1.470

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5115	1.9592	2.7600	1.0888	1.0867	2.1321	2.1629
C2	1.5115		2.9053	1.7970	2.1380	2.1636	1.0902	1.0871
Br3	1.9592	2.9053		3.5704	2.4905	2.4980	3.8639	3.0294
Cl4	2.7600	1.7970	3.5704		3.7124	2.9088	2.3531	2.3608
H5	1.0888	2.1380	2.4905	3.7124		1.7781	2.4201	2.5361
H6	1.0867	2.1636	2.4980	2.9088	1.7781		2.5352	3.0686
H7	2.1321	1.0902	3.8639	2.3531	2.4201	2.5352		1.7762
H8	2.1629	1.0871	3.0294	2.3608	2.5361	3.0686	1.7762

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	112.787	C1	C2	H7	109.002
C1	C2	H8	111.639	C2	C1	Br3	113.039
C2	C1	Cl4	36.889	C2	C1	H6	111.724
Br3	C1	H5	106.037	Br3	C1	H6	106.659
Cl4	C2	H7	106.604	Cl4	C2	H8	107.309
H5	C1	H6	109.632	H7	C2	H8	109.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.502
2	C	-0.471
3	Br	-0.033
4	Cl	-0.071
5	H	0.263
6	H	0.277
7	H	0.263
8	H	0.275

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

	x	y	z	Total
	0.274	2.799	0.114	2.815
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.639	2.933	0.396
y	2.933	-41.142	-0.087
z	0.396	-0.087	-43.819

Traceless
	x	y	z
x	-6.159	2.933	0.396
y	2.933	5.087	-0.087
z	0.396	-0.087	1.072

Polar
3z²-r²	2.144
x²-y²	-7.497
xy	2.933
xz	0.396
yz	-0.087

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

	x	y	z
x	8.270	0.262	-0.328
y	0.262	7.323	0.077
z	-0.328	0.077	5.179

<r²> (average value of r²) Å²

<r²>	224.461
(<r²>)^1/2	14.982

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

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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