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=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-3078.245041
Energy at 298.15K
HF Energy	-3078.200989
Nuclear repulsion energy	284.662347

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=FULLultrafine/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'	3390	3390	0.99	10.51	0.15	0.26
2	A'	3382	3382	0.09	59.35	0.12	0.22
3	A'	1668	1668	1.80	7.38	0.75	0.86
4	A'	1648	1648	0.44	16.75	0.75	0.86
5	A'	1457	1457	0.31	12.69	0.29	0.45
6	A'	1352	1352	37.09	0.02	0.73	0.84
7	A'	1121	1121	0.82	10.42	0.75	0.86
8	A'	868	868	18.16	27.52	0.31	0.47
9	A'	788	788	23.38	5.35	0.37	0.54
10	A'	260	260	0.73	4.54	0.40	0.57
11	A'	197	197	7.27	0.03	0.54	0.70
12	A"	3514	3514	0.02	6.74	0.75	0.86
13	A"	3497	3497	0.03	47.45	0.75	0.86
14	A"	1402	1402	0.02	17.99	0.75	0.86
15	A"	1232	1232	0.72	0.09	0.75	0.86
16	A"	1050	1050	0.07	9.02	0.75	0.86
17	A"	809	809	2.07	0.02	0.75	0.86
18	A"	98	98	6.05	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13865.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13865.4 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 B2PLYP=FULLultrafine/STO-3G

A	B	C
0.93769	0.03162	0.03096

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.630	0.000
C2	1.237	-0.316	0.000
Br3	-1.641	-0.400	0.000
Cl4	2.791	0.674	0.000
H5	0.022	1.275	0.895
H6	0.022	1.275	-0.895
H7	1.257	-0.954	0.902
H8	1.257	-0.954	-0.902

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5571	1.9371	2.7917	1.1039	1.1039	2.2137	2.2137
C2	1.5571		2.8798	1.8423	2.1925	2.1925	1.1051	1.1051
Br3	1.9371	2.8798		4.5607	2.5244	2.5244	3.0855	3.0855
Cl4	2.7917	1.8423	4.5607		2.9715	2.9715	2.4119	2.4119
H5	1.1039	2.1925	2.5244	2.9715		1.7909	2.5475	3.1178
H6	1.1039	2.1925	2.5244	2.9715	1.7909		3.1178	2.5475
H7	2.2137	1.1051	3.0855	2.4119	2.5475	3.1178		1.8041
H8	2.2137	1.1051	3.0855	2.4119	3.1178	2.5475	1.8041

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	110.136	C1	C2	H7	111.381
C1	C2	H8	111.381	C2	C1	Br3	110.536
C2	C1	Cl4	38.286	C2	C1	H6	109.792
Br3	C1	H5	109.131	Br3	C1	H6	109.131
Cl4	C2	H7	107.167	Cl4	C2	H8	107.167
H5	C1	H6	108.421	H7	C2	H8	109.431

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.163
2	C	-0.080
3	Br	-0.007
4	Cl	-0.160
5	H	0.099
6	H	0.099
7	H	0.106
8	H	0.106

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

	x	y	z	Total
	-0.834	-0.401	0.000	0.925
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.075	-2.857	-0.006
y	-2.857	-40.042	-0.002
z	-0.006	-0.002	-39.876

Traceless
	x	y	z
x	-9.116	-2.857	-0.006
y	-2.857	4.433	-0.002
z	-0.006	-0.002	4.682

Polar
3z²-r²	9.365
x²-y²	-9.033
xy	-2.857
xz	-0.006
yz	-0.002

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

	x	y	z
x	5.165	1.650	0.000
y	1.650	2.574	0.000
z	0.000	0.000	1.681

<r²> (average value of r²) Å²

<r²>	290.518
(<r²>)^1/2	17.045

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/STO-3G

	hartrees
Energy at 0K	-3078.243124
Energy at 298.15K
HF Energy	-3078.198912
Nuclear repulsion energy	301.562265

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=FULLultrafine/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	3503	3503	0.31	29.04	0.74	0.85
2	A	3485	3485	0.09	41.57	0.75	0.85
3	A	3380	3380	0.09	53.31	0.11	0.20
4	A	3369	3369	0.14	42.22	0.17	0.29
5	A	1654	1654	1.02	11.42	0.75	0.85
6	A	1636	1636	1.64	17.48	0.75	0.86
7	A	1459	1459	12.85	6.01	0.52	0.69
8	A	1438	1438	47.34	0.75	0.67	0.80
9	A	1314	1314	0.24	17.30	0.75	0.86
10	A	1246	1246	0.78	7.15	0.75	0.86
11	A	1116	1116	2.00	4.63	0.75	0.86
12	A	1022	1022	4.87	5.93	0.53	0.69
13	A	950	950	9.33	2.20	0.63	0.77
14	A	775	775	9.70	11.04	0.45	0.62
15	A	693	693	4.53	12.78	0.20	0.34
16	A	399	399	6.03	2.64	0.75	0.86
17	A	232	232	0.92	1.02	0.46	0.63
18	A	87	87	1.11	1.32	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13878.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13878.5 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=FULLultrafine/STO-3G

A	B	C
0.28174	0.04879	0.04341

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

Geometric Data calculated at B2PLYP=FULLultrafine/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.116	-0.384
C2	1.297	0.944	0.398
Br3	-1.357	-0.234	0.038
Cl4	2.186	-0.591	-0.087
H5	-0.454	2.109	-0.130
H6	0.163	1.095	-1.469
H7	1.974	1.790	0.177
H8	1.123	0.889	1.488

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5587	1.9328	2.8204	1.1057	1.1040	2.1970	2.2156
C2	1.5587		2.9265	1.8387	2.1685	2.1901	1.1061	1.1052
Br3	1.9328	2.9265		3.5632	2.5166	2.5198	3.9009	3.0849
Cl4	2.8204	1.8387	3.5632		3.7761	2.9742	2.4052	2.4084
H5	1.1057	2.1685	2.5166	3.7761		1.7895	2.4681	2.5675
H6	1.1040	2.1901	2.5198	2.9742	1.7895		2.5446	3.1161
H7	2.1970	1.1061	3.9009	2.4052	2.4681	2.5446		1.8042
H8	2.2156	1.1052	3.0849	2.4084	2.5675	3.1161	1.8042

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	111.973	C1	C2	H7	109.908
C1	C2	H8	111.420	C2	C1	Br3	113.464
C2	C1	Cl4	37.197	C2	C1	H6	109.489
Br3	C1	H5	108.770	Br3	C1	H6	109.077
Cl4	C2	H7	106.881	Cl4	C2	H8	107.149
H5	C1	H6	108.160	H7	C2	H8	109.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	C	-0.081
3	Br	-0.002
4	Cl	-0.156
5	H	0.094
6	H	0.099
7	H	0.104
8	H	0.106

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

	x	y	z	Total
	-0.255	2.752	0.225	2.773
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.781	2.888	0.713
y	2.888	-38.168	-0.008
z	0.713	-0.008	-39.617

Traceless
	x	y	z
x	-5.888	2.888	0.713
y	2.888	4.031	-0.008
z	0.713	-0.008	1.858

Polar
3z²-r²	3.715
x²-y²	-6.613
xy	2.888
xz	0.713
yz	-0.008

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

	x	y	z
x	3.541	0.234	-0.422
y	0.234	3.605	0.042
z	-0.422	0.042	1.839

<r²> (average value of r²) Å²

<r²>	223.466
(<r²>)^1/2	14.949

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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