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/cc-pVDZ

	hartrees
Energy at 0K	-3112.417877
Energy at 298.15K
HF Energy	-3112.417877
Nuclear repulsion energy	288.648298

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/cc-pVDZ

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'	3127	3008	6.52	41.83	0.05	0.10
2	A'	3116	2997	2.83	143.01	0.06	0.11
3	A'	1467	1411	0.44	13.35	0.74	0.85
4	A'	1458	1402	6.74	0.95	0.74	0.85
5	A'	1298	1249	1.02	15.64	0.65	0.79
6	A'	1206	1160	38.82	1.83	0.50	0.67
7	A'	1092	1051	1.16	7.44	0.75	0.86
8	A'	756	728	30.01	41.03	0.29	0.45
9	A'	657	632	56.69	12.63	0.26	0.42
10	A'	251	242	0.82	4.56	0.36	0.53
11	A'	194	187	7.23	0.17	0.39	0.57
12	A"	3209	3087	0.73	8.39	0.75	0.86
13	A"	3183	3062	0.47	99.59	0.75	0.86
14	A"	1277	1228	0.02	5.76	0.75	0.86
15	A"	1110	1067	2.36	0.11	0.75	0.86
16	A"	963	927	0.23	7.54	0.75	0.86
17	A"	767	737	4.50	0.03	0.75	0.86
18	A"	113	109	5.28	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12622.0 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12141.1 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 HSEh1PBE/cc-pVDZ

A	B	C
0.95772	0.03275	0.03205

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.641	0.000
C2	1.233	-0.228	0.000
Br3	-1.589	-0.493	0.000
Cl4	2.693	0.820	0.000
H5	-0.059	1.269	0.897
H6	-0.059	1.269	-0.897
H7	1.283	-0.860	0.896
H8	1.283	-0.860	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5083	1.9522	2.6987	1.0967	1.0967	2.1685	2.1685
C2	1.5083		2.8346	1.7972	2.1712	2.1712	1.0974	1.0974
Br3	1.9522	2.8346		4.4788	2.5000	2.5000	3.0314	3.0314
Cl4	2.6987	1.7972	4.4788		2.9289	2.9289	2.3689	2.3689
H5	1.0967	2.1712	2.5000	2.9289		1.7947	2.5167	3.0901
H6	1.0967	2.1712	2.5000	2.9289	1.7947		3.0901	2.5167
H7	2.1685	1.0974	3.0314	2.3689	2.5167	3.0901		1.7913
H8	2.1685	1.0974	3.0314	2.3689	3.0901	2.5167	1.7913

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	109.150	C1	C2	H7	111.684
C1	C2	H8	111.684	C2	C1	Br3	109.322
C2	C1	Cl4	38.982	C2	C1	H6	111.945
Br3	C1	H5	106.776	Br3	C1	H6	106.776
Cl4	C2	H7	107.368	Cl4	C2	H8	107.368
H5	C1	H6	109.812	H7	C2	H8	109.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.086
3	Br	-0.094
4	Cl	-0.124
5	H	0.109
6	H	0.109
7	H	0.107
8	H	0.107

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

	x	y	z	Total
	-0.102	-0.044	0.000	0.111
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.491	-2.078	0.000
y	-2.078	-42.952	0.000
z	0.000	0.000	-43.164

Traceless
	x	y	z
x	-6.433	-2.078	0.000
y	-2.078	3.376	0.000
z	0.000	0.000	3.057

Polar
3z²-r²	6.115
x²-y²	-6.539
xy	-2.078
xz	0.000
yz	0.000

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

	x	y	z
x	10.005	2.022	0.000
y	2.022	6.260	0.000
z	0.000	0.000	4.837

<r²> (average value of r²) Å²

<r²>	282.953
(<r²>)^1/2	16.821

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-3112.415340
Energy at 298.15K
HF Energy	-3112.415340
Nuclear repulsion energy	304.823059

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/cc-pVDZ

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	3187	3066	0.88	47.46	0.75	0.86
2	A	3165	3045	1.05	95.84	0.75	0.86
3	A	3109	2991	11.18	176.81	0.03	0.06
4	A	3091	2973	8.36	111.65	0.20	0.33
5	A	1442	1387	2.59	5.30	0.74	0.85
6	A	1433	1378	11.16	13.12	0.75	0.86
7	A	1319	1269	21.13	3.03	0.75	0.86
8	A	1274	1226	48.59	1.74	0.57	0.73
9	A	1206	1160	2.73	13.50	0.74	0.85
10	A	1133	1090	1.30	5.53	0.74	0.85
11	A	1056	1016	2.35	3.13	0.71	0.83
12	A	932	897	9.37	6.36	0.47	0.64
13	A	865	832	22.57	1.58	0.75	0.86
14	A	692	665	19.90	8.64	0.39	0.56
15	A	588	566	12.06	14.12	0.20	0.33
16	A	390	375	7.57	2.81	0.73	0.84
17	A	245	236	1.17	1.47	0.48	0.65
18	A	100	96	0.50	1.71	0.73	0.84

Unscaled Zero Point Vibrational Energy (zpe) 12613.7 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 12133.2 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 HSEh1PBE/cc-pVDZ

A	B	C
0.29481	0.04952	0.04426

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.103	-0.379
C2	1.284	0.901	0.397
Br3	-1.353	-0.225	0.036
Cl4	2.164	-0.579	-0.086
H5	-0.430	2.078	-0.123
H6	0.178	1.049	-1.461
H7	1.960	1.748	0.205
H8	1.094	0.830	1.476

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5069	1.9469	2.7496	1.0990	1.0972	2.1369	2.1667
C2	1.5069		2.8901	1.7881	2.1435	2.1680	1.1006	1.0980
Br3	1.9469	2.8901		3.5360	2.4865	2.4920	3.8600	3.0293
Cl4	2.7496	1.7881	3.5360		3.7132	2.9128	2.3541	2.3602
H5	1.0990	2.1435	2.4865	3.7132		1.7943	2.4352	2.5374
H6	1.0972	2.1680	2.4920	2.9128	1.7943		2.5383	3.0851
H7	2.1369	1.1006	3.8600	2.3541	2.4352	2.5383		1.7910
H8	2.1667	1.0980	3.0293	2.3602	2.5374	3.0851	1.7910

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	112.844	C1	C2	H7	109.086
C1	C2	H8	111.609	C2	C1	Br3	112.993
C2	C1	Cl4	36.821	C2	C1	H6	111.755
Br3	C1	H5	106.073	Br3	C1	H6	106.531
Cl4	C2	H7	106.727	Cl4	C2	H8	107.301
H5	C1	H6	109.574	H7	C2	H8	109.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.087
3	Br	-0.086
4	Cl	-0.114
5	H	0.101
6	H	0.108
7	H	0.100
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
	0.331	2.634	0.109	2.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.985	2.697	0.372
y	2.697	-40.192	-0.096
z	0.372	-0.096	-42.807

Traceless
	x	y	z
x	-5.485	2.697	0.372
y	2.697	4.704	-0.096
z	0.372	-0.096	0.781

Polar
3z²-r²	1.563
x²-y²	-6.793
xy	2.697
xz	0.372
yz	-0.096

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

	x	y	z
x	8.005	0.324	-0.266
y	0.324	7.131	0.046
z	-0.266	0.046	5.148

<r²> (average value of r²) Å²

<r²>	220.997
(<r²>)^1/2	14.866

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

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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