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/6-311G*

	hartrees
Energy at 0K	-3112.424408
Energy at 298.15K
HF Energy	-3112.424408
Nuclear repulsion energy	288.979842

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/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'	3134	3007	12.30	17.73	0.07	0.12
2	A'	3123	2997	2.35	145.49	0.07	0.13
3	A'	1500	1439	0.99	12.97	0.73	0.85
4	A'	1497	1437	7.85	1.70	0.73	0.85
5	A'	1345	1290	3.00	14.86	0.65	0.79
6	A'	1253	1202	45.40	3.01	0.53	0.69
7	A'	1090	1046	1.14	8.97	0.73	0.84
8	A'	754	723	32.06	54.05	0.29	0.45
9	A'	656	630	60.61	14.57	0.25	0.40
10	A'	251	241	0.86	4.17	0.39	0.56
11	A'	195	187	7.97	0.14	0.31	0.48
12	A"	3209	3079	3.40	4.22	0.75	0.86
13	A"	3183	3055	0.61	97.19	0.75	0.86
14	A"	1314	1261	0.23	5.60	0.75	0.86
15	A"	1156	1109	4.88	0.07	0.75	0.86
16	A"	993	953	0.18	6.15	0.75	0.86
17	A"	775	744	5.78	0.03	0.75	0.86
18	A"	117	112	5.72	0.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12771.0 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12255.0 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/6-311G*

A	B	C
0.96389	0.03279	0.03210

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.642	0.000
C2	1.231	-0.225	0.000
Br3	-1.587	-0.496	0.000
Cl4	2.689	0.825	0.000
H5	-0.059	1.265	0.890
H6	-0.059	1.265	-0.890
H7	1.284	-0.851	0.889
H8	1.284	-0.851	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5057	1.9530	2.6956	1.0879	1.0879	2.1601	2.1601
C2	1.5057		2.8315	1.7967	2.1622	2.1622	1.0884	1.0884
Br3	1.9530	2.8315		4.4760	2.4958	2.4958	3.0263	3.0263
Cl4	2.6956	1.7967	4.4760		2.9219	2.9219	2.3609	2.3609
H5	1.0879	2.1622	2.4958	2.9219		1.7798	2.5056	3.0728
H6	1.0879	2.1622	2.4958	2.9219	1.7798		3.0728	2.5056
H7	2.1601	1.0884	3.0263	2.3609	2.5056	3.0728		1.7778
H8	2.1601	1.0884	3.0263	2.3609	3.0728	2.5056	1.7778

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	109.107	C1	C2	H7	111.742
C1	C2	H8	111.742	C2	C1	Br3	109.222
C2	C1	Cl4	39.036	C2	C1	H6	111.948
Br3	C1	H5	106.847	Br3	C1	H6	106.847
Cl4	C2	H7	107.269	Cl4	C2	H8	107.269
H5	C1	H6	109.768	H7	C2	H8	109.510

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.542
2	C	-0.517
3	Br	-0.034
4	Cl	-0.075
5	H	0.292
6	H	0.292
7	H	0.291
8	H	0.291

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

	x	y	z	Total
	-0.196	-0.061	0.000	0.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.869	-2.302	0.000
y	-2.302	-43.699	0.000
z	0.000	0.000	-43.854

Traceless
	x	y	z
x	-7.093	-2.302	0.000
y	-2.302	3.663	0.000
z	0.000	0.000	3.430

Polar
3z²-r²	6.861
x²-y²	-7.171
xy	-2.302
xz	0.000
yz	0.000

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

	x	y	z
x	10.550	2.208	0.000
y	2.208	6.424	0.000
z	0.000	0.000	4.862

<r²> (average value of r²) Å²

<r²>	283.120
(<r²>)^1/2	16.826

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-3112.421465
Energy at 298.15K
HF Energy	-3112.421465
Nuclear repulsion energy	304.762342

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/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	3184	3056	3.55	39.58	0.75	0.86
2	A	3164	3037	2.11	94.18	0.75	0.86
3	A	3113	2987	15.86	167.21	0.04	0.07
4	A	3096	2971	11.18	106.44	0.23	0.37
5	A	1481	1421	2.82	5.75	0.71	0.83
6	A	1474	1414	13.15	12.98	0.74	0.85
7	A	1360	1305	25.75	4.22	0.75	0.86
8	A	1316	1263	47.59	1.73	0.56	0.72
9	A	1236	1186	5.08	14.39	0.75	0.85
10	A	1168	1121	3.33	5.58	0.74	0.85
11	A	1063	1020	1.36	2.66	0.68	0.81
12	A	948	910	11.10	7.05	0.42	0.59
13	A	883	847	27.29	2.06	0.75	0.86
14	A	690	662	22.76	9.09	0.43	0.60
15	A	587	563	12.06	14.73	0.20	0.34
16	A	390	374	7.43	2.45	0.71	0.83
17	A	247	237	1.23	1.46	0.54	0.70
18	A	101	97	0.52	1.82	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12750.7 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 12235.6 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 HSEh1PBE/6-311G*

A	B	C
0.29756	0.04923	0.04409

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	1.097	-0.381
C2	1.282	0.897	0.400
Br3	-1.357	-0.224	0.036
Cl4	2.172	-0.575	-0.086
H5	-0.420	2.068	-0.134
H6	0.184	1.041	-1.454
H7	1.950	1.741	0.218
H8	1.089	0.820	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5048	1.9476	2.7480	1.0905	1.0885	2.1287	2.1588
C2	1.5048		2.8900	1.7872	2.1342	2.1595	1.0921	1.0890
Br3	1.9476	2.8900		3.5480	2.4823	2.4888	3.8512	3.0211
Cl4	2.7480	1.7872	3.5480		3.7023	2.9039	2.3464	2.3532
H5	1.0905	2.1342	2.4823	3.7023		1.7784	2.4186	2.5310
H6	1.0885	2.1595	2.4888	2.9039	1.7784		2.5307	3.0679
H7	2.1287	1.0921	3.8512	2.3464	2.4186	2.5307		1.7765
H8	2.1588	1.0890	3.0211	2.3532	2.5310	3.0679	1.7765

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	112.897	C1	C2	H7	109.076
C1	C2	H8	111.667	C2	C1	Br3	113.052
C2	C1	Cl4	36.808	C2	C1	H6	111.762
Br3	C1	H5	106.125	Br3	C1	H6	106.672
Cl4	C2	H7	106.654	Cl4	C2	H8	107.297
H5	C1	H6	109.405	H7	C2	H8	109.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	C	-0.512
3	Br	-0.022
4	Cl	-0.062
5	H	0.279
6	H	0.293
7	H	0.279
8	H	0.291

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

	x	y	z	Total
	0.277	2.802	0.113	2.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.205	2.915	0.398
y	2.915	-40.763	-0.104
z	0.398	-0.104	-43.491

Traceless
	x	y	z
x	-6.078	2.915	0.398
y	2.915	5.085	-0.104
z	0.398	-0.104	0.994

Polar
3z²-r²	1.987
x²-y²	-7.442
xy	2.915
xz	0.398
yz	-0.104

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

	x	y	z
x	8.326	0.259	-0.293
y	0.259	7.327	0.075
z	-0.293	0.075	5.211

<r²> (average value of r²) Å²

<r²>	222.084
(<r²>)^1/2	14.902

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

using model chemistry: HSEh1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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