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 HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-3078.451918
Energy at 298.15K
HF Energy	-3078.451918
Nuclear repulsion energy	286.395411

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 HSEh1PBE/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	2999	1.27	4.76	0.17	0.30
2	A'	3389	2993	0.01	66.62	0.11	0.20
3	A'	1653	1460	3.28	7.26	0.75	0.86
4	A'	1634	1443	1.00	15.89	0.75	0.86
5	A'	1444	1275	0.41	14.86	0.32	0.48
6	A'	1342	1185	27.83	0.03	0.63	0.77
7	A'	1135	1002	1.03	10.37	0.74	0.85
8	A'	869	767	21.86	28.88	0.30	0.46
9	A'	794	701	25.78	5.44	0.36	0.53
10	A'	262	231	0.77	4.08	0.41	0.58
11	A'	194	172	8.12	0.01	0.72	0.84
12	A"	3522	3110	0.43	4.51	0.75	0.86
13	A"	3505	3095	0.00	49.60	0.75	0.86
14	A"	1393	1230	0.02	16.84	0.75	0.86
15	A"	1223	1080	0.59	0.07	0.75	0.86
16	A"	1045	923	0.07	8.78	0.75	0.86
17	A"	809	714	3.34	0.02	0.75	0.86
18	A"	100	88	6.40	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13853.9 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12234.4 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 HSEh1PBE/STO-3G

A	B	C
0.94472	0.03205	0.03138

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.628	0.000
C2	1.226	-0.311	0.000
Br3	-1.629	-0.401	0.000
Cl4	2.772	0.675	0.000
H5	0.021	1.272	0.894
H6	0.021	1.272	-0.894
H7	1.247	-0.948	0.901
H8	1.247	-0.948	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5448	1.9269	2.7720	1.1018	1.1018	2.2022	2.2022
C2	1.5448		2.8566	1.8333	2.1813	2.1813	1.1031	1.1031
Br3	1.9269	2.8566		4.5302	2.5143	2.5143	3.0625	3.0625
Cl4	2.7720	1.8333	4.5302		2.9529	2.9529	2.4022	2.4022
H5	1.1018	2.1813	2.5143	2.9529		1.7877	2.5357	3.1065
H6	1.1018	2.1813	2.5143	2.9529	1.7877		3.1065	2.5357
H7	2.2022	1.1031	3.0625	2.4022	2.5357	3.1065		1.8015
H8	2.2022	1.1031	3.0625	2.4022	3.1065	2.5357	1.8015

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	109.988	C1	C2	H7	111.447
C1	C2	H8	111.447	C2	C1	Br3	110.249
C2	C1	Cl4	38.429	C2	C1	H6	109.881
Br3	C1	H5	109.175	Br3	C1	H6	109.175
Cl4	C2	H7	107.151	Cl4	C2	H8	107.151
H5	C1	H6	108.446	H7	C2	H8	109.475

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.104
3	Br	-0.009
4	Cl	-0.160
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
	-0.823	-0.387	0.000	0.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.095	-2.929	0.000
y	-2.929	-39.896	0.000
z	0.000	0.000	-39.713

Traceless
	x	y	z
x	-9.290	-2.929	0.000
y	-2.929	4.507	0.000
z	0.000	0.000	4.783

Polar
3z²-r²	9.566
x²-y²	-9.198
xy	-2.929
xz	0.000
yz	0.000

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

	x	y	z
x	5.102	1.601	0.000
y	1.601	2.533	0.000
z	0.000	0.000	1.668

<r²> (average value of r²) Å²

<r²>	286.964
(<r²>)^1/2	16.940

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-3078.449746
Energy at 298.15K
HF Energy	-3078.449746
Nuclear repulsion energy	303.178129

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 HSEh1PBE/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	3098	0.89	27.92	0.74	0.85
2	A	3491	3083	0.29	42.91	0.75	0.86
3	A	3384	2988	0.23	56.65	0.10	0.18
4	A	3374	2980	0.06	43.54	0.17	0.28
5	A	1637	1446	1.55	11.12	0.74	0.85
6	A	1620	1431	3.07	17.15	0.74	0.85
7	A	1450	1281	11.80	6.58	0.52	0.68
8	A	1426	1259	39.91	0.85	0.65	0.79
9	A	1309	1156	0.34	17.43	0.75	0.86
10	A	1240	1095	0.78	7.02	0.75	0.86
11	A	1125	993	2.67	4.06	0.75	0.85
12	A	1020	900	6.06	5.82	0.51	0.67
13	A	949	838	12.64	2.24	0.62	0.76
14	A	779	688	9.55	9.96	0.44	0.61
15	A	698	617	4.66	11.65	0.21	0.35
16	A	400	354	6.51	2.46	0.75	0.86
17	A	234	207	1.13	1.00	0.45	0.62
18	A	88	78	1.14	1.21	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13866.3 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12245.4 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 HSEh1PBE/STO-3G

A	B	C
0.28544	0.04928	0.04387

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.038	1.107	-0.383
C2	1.288	0.937	0.396
Br3	-1.351	-0.233	0.038
Cl4	2.176	-0.587	-0.086
H5	-0.450	2.099	-0.131
H6	0.166	1.085	-1.465
H7	1.963	1.784	0.177
H8	1.113	0.881	1.484

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5463	1.9220	2.8025	1.1038	1.1019	2.1845	2.2040
C2	1.5463		2.9082	1.8287	2.1557	2.1781	1.1043	1.1032
Br3	1.9220	2.9082		3.5461	2.5054	2.5088	3.8810	3.0660
Cl4	2.8025	1.8287	3.5461		3.7564	2.9553	2.3945	2.3979
H5	1.1038	2.1557	2.5054	3.7564		1.7857	2.4526	2.5562
H6	1.1019	2.1781	2.5088	2.9553	1.7857		2.5325	3.1040
H7	2.1845	1.1043	3.8810	2.3945	2.4526	2.5325		1.8012
H8	2.2040	1.1032	3.0660	2.3979	2.5562	3.1040	1.8012

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	111.997	C1	C2	H7	109.883
C1	C2	H8	111.483	C2	C1	Br3	113.524
C2	C1	Cl4	37.232	C2	C1	H6	109.523
Br3	C1	H5	108.756	Br3	C1	H6	109.097
Cl4	C2	H7	106.836	Cl4	C2	H8	107.128
H5	C1	H6	108.104	H7	C2	H8	109.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.105
3	Br	-0.004
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
	-0.228	2.838	0.219	2.856
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.761	2.911	0.717
y	2.911	-37.968	-0.029
z	0.717	-0.029	-39.450

Traceless
	x	y	z
x	-6.052	2.911	0.717
y	2.911	4.137	-0.029
z	0.717	-0.029	1.914

Polar
3z²-r²	3.828
x²-y²	-6.793
xy	2.911
xz	0.717
yz	-0.029

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

	x	y	z
x	3.489	0.232	-0.400
y	0.232	3.516	0.036
z	-0.400	0.036	1.819

<r²> (average value of r²) Å²

<r²>	221.325
(<r²>)^1/2	14.877

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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