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/6-31G

	hartrees
Energy at 0K	-3109.764168
Energy at 298.15K
HF Energy	-3109.764168
Nuclear repulsion energy	284.171516

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/6-31G

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'	3173	3035	5.33	17.48	0.06	0.11
2	A'	3163	3025	0.75	153.69	0.07	0.13
3	A'	1532	1465	3.33	16.23	0.74	0.85
4	A'	1525	1459	13.03	4.58	0.74	0.85
5	A'	1340	1282	2.55	31.79	0.54	0.70
6	A'	1266	1211	32.24	3.91	0.48	0.65
7	A'	1117	1069	1.43	22.80	0.66	0.80
8	A'	700	669	27.32	84.42	0.31	0.47
9	A'	622	595	71.67	9.39	0.33	0.49
10	A'	243	233	1.01	8.04	0.39	0.56
11	A'	192	184	10.37	0.25	0.60	0.75
12	A"	3264	3122	1.33	4.35	0.75	0.86
13	A"	3238	3098	0.23	99.29	0.75	0.86
14	A"	1325	1267	0.02	10.89	0.75	0.86
15	A"	1145	1095	1.92	0.20	0.75	0.86
16	A"	979	937	0.08	16.93	0.75	0.86
17	A"	790	756	7.13	0.21	0.75	0.86
18	A"	111	106	7.67	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12861.4 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12303.2 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/6-31G

A	B	C
0.93779	0.03167	0.03100

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	0.000
C2	1.206	-0.220	0.000
Br3	-1.608	-0.517	0.000
Cl4	2.744	0.851	0.000
H5	-0.076	1.285	0.897
H6	-0.076	1.285	-0.897
H7	1.269	-0.837	0.895
H8	1.269	-0.837	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5015	2.0006	2.7500	1.0880	1.0880	2.1666	2.1666
C2	1.5015		2.8299	1.8742	2.1713	2.1713	1.0886	1.0886
Br3	2.0006	2.8299		4.5620	2.5290	2.5290	3.0301	3.0301
Cl4	2.7500	1.8742	4.5620		2.9912	2.9912	2.4137	2.4137
H5	1.0880	2.1713	2.5290	2.9912		1.7939	2.5124	3.0858
H6	1.0880	2.1713	2.5290	2.9912	1.7939		3.0858	2.5124
H7	2.1666	1.0886	3.0301	2.4137	2.5124	3.0858		1.7895
H8	2.1666	1.0886	3.0301	2.4137	3.0858	2.5124	1.7895

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	108.600	C1	C2	H7	112.567
C1	C2	H8	112.567	C2	C1	Br3	106.948
C2	C1	Cl4	40.236	C2	C1	H6	112.994
Br3	C1	H5	106.134	Br3	C1	H6	106.134
Cl4	C2	H7	106.050	Cl4	C2	H8	106.050
H5	C1	H6	111.061	H7	C2	H8	110.561

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.540
2	C	-0.463
3	Br	0.027
4	Cl	-0.030
5	H	0.256
6	H	0.256
7	H	0.248
8	H	0.248

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

	x	y	z	Total
	-0.428	-0.156	0.000	0.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.587	-3.408	0.000
y	-3.408	-43.506	0.000
z	0.000	0.000	-43.379

Traceless
	x	y	z
x	-9.144	-3.408	0.000
y	-3.408	4.477	0.000
z	0.000	0.000	4.667

Polar
3z²-r²	9.335
x²-y²	-9.081
xy	-3.408
xz	0.000
yz	0.000

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

	x	y	z
x	9.852	2.723	0.000
y	2.723	5.537	0.000
z	0.000	0.000	3.811

<r²> (average value of r²) Å²

<r²>	292.099
(<r²>)^1/2	17.091

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-3109.760667
Energy at 298.15K
HF Energy	-3109.760667
Nuclear repulsion energy	301.579988

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/6-31G

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	3234	3093	1.24	37.87	0.75	0.86
2	A	3216	3077	0.42	103.14	0.75	0.86
3	A	3145	3009	9.69	197.54	0.02	0.04
4	A	3134	2998	4.03	85.68	0.38	0.55
5	A	1511	1446	8.97	13.80	0.71	0.83
6	A	1503	1437	13.31	16.22	0.74	0.85
7	A	1361	1302	21.14	6.12	0.71	0.83
8	A	1326	1269	38.68	2.45	0.65	0.79
9	A	1233	1179	1.49	29.17	0.75	0.86
10	A	1168	1118	1.52	10.56	0.74	0.85
11	A	1089	1041	3.10	4.96	0.64	0.78
12	A	954	912	9.75	13.30	0.53	0.69
13	A	880	842	26.05	2.93	0.67	0.80
14	A	641	613	25.66	16.90	0.45	0.62
15	A	561	537	13.41	18.47	0.23	0.38
16	A	386	369	10.54	4.51	0.74	0.85
17	A	245	234	1.58	1.74	0.45	0.62
18	A	94	90	0.75	2.41	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12840.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12283.2 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/6-31G

A	B	C
0.27644	0.04934	0.04375

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.146	-0.394
C2	1.263	0.949	0.411
Br3	-1.353	-0.235	0.036
Cl4	2.173	-0.596	-0.086
H5	-0.452	2.102	-0.147
H6	0.187	1.073	-1.466
H7	1.965	1.767	0.237
H8	1.059	0.848	1.477

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5001	1.9896	2.7922	1.0914	1.0887	2.1436	2.1637
C2	1.5001		2.8958	1.8608	2.1411	2.1676	1.0920	1.0893
Br3	1.9896	2.8958		3.5470	2.5111	2.5180	3.8804	3.0106
Cl4	2.7922	1.8608	3.5470		3.7652	2.9384	2.3939	2.4023
H5	1.0914	2.1411	2.5111	3.7652		1.7911	2.4707	2.5477
H6	1.0887	2.1676	2.5180	2.9384	1.7911		2.5584	3.0774
H7	2.1436	1.0920	3.8804	2.3939	2.4707	2.5584		1.7892
H8	2.1637	1.0893	3.0106	2.4023	2.5477	3.0774	1.7892

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	111.913	C1	C2	H7	110.589
C1	C2	H8	112.386	C2	C1	Br3	111.388
C2	C1	Cl4	38.190	C2	C1	H6	112.750
Br3	C1	H5	105.432	Br3	C1	H6	106.036
Cl4	C2	H7	105.350	Cl4	C2	H8	106.071
H5	C1	H6	110.487	H7	C2	H8	110.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.548
2	C	-0.468
3	Br	0.042
4	Cl	-0.012
5	H	0.245
6	H	0.256
7	H	0.238
8	H	0.247

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

	x	y	z	Total
	0.185	3.301	0.179	3.311
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.486	3.264	0.682
y	3.264	-40.407	-0.129
z	0.682	-0.129	-42.929

Traceless
	x	y	z
x	-6.817	3.264	0.682
y	3.264	5.300	-0.129
z	0.682	-0.129	1.517

Polar
3z²-r²	3.034
x²-y²	-8.078
xy	3.264
xz	0.682
yz	-0.129

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

	x	y	z
x	7.219	0.409	-0.500
y	0.409	6.675	0.030
z	-0.500	0.030	4.105

<r²> (average value of r²) Å²

<r²>	223.807
(<r²>)^1/2	14.960

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

using model chemistry: HSEh1PBE/6-31G

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/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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