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/6-31+G**

	hartrees
Energy at 0K	-3109.957327
Energy at 298.15K
HF Energy	-3109.957327
Nuclear repulsion energy	289.375797

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/6-31+G**

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'	3138	2996	6.75	28.77	0.06	0.11
2	A'	3126	2985	2.32	133.10	0.06	0.11
3	A'	1494	1426	0.03	11.33	0.71	0.83
4	A'	1490	1423	8.76	0.01	0.09	0.16
5	A'	1338	1278	1.51	18.81	0.43	0.60
6	A'	1248	1192	45.40	2.51	0.26	0.41
7	A'	1090	1041	1.14	6.76	0.75	0.86
8	A'	763	728	29.15	55.77	0.27	0.43
9	A'	668	638	60.70	14.20	0.22	0.36
10	A'	254	243	0.68	4.65	0.29	0.44
11	A'	190	182	8.11	0.11	0.17	0.30
12	A"	3217	3071	0.25	7.18	0.75	0.86
13	A"	3191	3047	0.37	89.46	0.75	0.86
14	A"	1301	1243	0.09	8.37	0.75	0.86
15	A"	1146	1095	2.87	0.21	0.75	0.86
16	A"	995	950	0.20	4.25	0.75	0.86
17	A"	776	741	3.56	0.01	0.75	0.86
18	A"	140	134	5.89	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12783.2 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12205.4 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/6-31+G**

A	B	C
0.96366	0.03289	0.03219

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.632	0.000
C2	1.236	-0.233	0.000
Br3	-1.586	-0.493	0.000
Cl4	2.684	0.828	0.000
H5	-0.057	1.256	0.892
H6	-0.057	1.256	-0.892
H7	1.287	-0.861	0.890
H8	1.287	-0.861	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5085	1.9442	2.6907	1.0898	1.0898	2.1629	2.1629
C2	1.5085		2.8334	1.7947	2.1641	2.1641	1.0907	1.0907
Br3	1.9442	2.8334		4.4688	2.4881	2.4881	3.0297	3.0297
Cl4	2.6907	1.7947	4.4688		2.9136	2.9136	2.3653	2.3653
H5	1.0898	2.1641	2.4881	2.9136		1.7835	2.5073	3.0762
H6	1.0898	2.1641	2.4881	2.9136	1.7835		3.0762	2.5073
H7	2.1629	1.0907	3.0297	2.3653	2.5073	3.0762		1.7807
H8	2.1629	1.0907	3.0297	2.3653	3.0762	2.5073	1.7807

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	108.783	C1	C2	H7	111.625
C1	C2	H8	111.625	C2	C1	Br3	109.650
C2	C1	Cl4	39.159	C2	C1	H6	111.779
Br3	C1	H5	106.778	Br3	C1	H6	106.778
Cl4	C2	H7	107.605	Cl4	C2	H8	107.605
H5	C1	H6	109.830	H7	C2	H8	109.432

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.362
2	C	-0.409
3	Br	-0.121
4	Cl	-0.008
5	H	0.220
6	H	0.220
7	H	0.230
8	H	0.230

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

	x	y	z	Total
	-0.097	-0.061	0.000	0.115
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.707	-2.404	0.000
y	-2.404	-43.703	0.000
z	0.000	0.000	-43.852

Traceless
	x	y	z
x	-6.929	-2.404	0.000
y	-2.404	3.576	0.000
z	0.000	0.000	3.353

Polar
3z²-r²	6.705
x²-y²	-7.004
xy	-2.404
xz	0.000
yz	0.000

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

	x	y	z
x	11.021	1.828	0.000
y	1.828	7.397	0.000
z	0.000	0.000	6.270

<r²> (average value of r²) Å²

<r²>	282.377
(<r²>)^1/2	16.804

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-3109.953771
Energy at 298.15K
HF Energy	-3109.953771
Nuclear repulsion energy	303.737623

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/6-31+G**

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	3195	3051	0.39	39.51	0.75	0.86
2	A	3175	3031	0.80	84.72	0.75	0.86
3	A	3119	2978	10.75	161.15	0.04	0.07
4	A	3101	2961	8.90	111.32	0.19	0.32
5	A	1475	1409	1.93	4.84	0.75	0.86
6	A	1470	1403	15.93	13.15	0.73	0.85
7	A	1350	1289	24.49	4.18	0.72	0.83
8	A	1309	1249	53.86	2.39	0.21	0.35
9	A	1233	1177	2.08	11.78	0.71	0.83
10	A	1161	1108	2.02	3.30	0.73	0.84
11	A	1070	1022	1.25	2.52	0.69	0.82
12	A	942	900	10.10	6.96	0.21	0.34
13	A	889	849	23.39	1.58	0.75	0.86
14	A	692	661	22.63	8.95	0.39	0.56
15	A	588	562	12.40	15.99	0.16	0.28
16	A	397	379	7.18	1.93	0.71	0.83
17	A	252	240	1.35	1.78	0.20	0.33
18	A	92	88	0.71	1.03	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12754.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12178.0 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/6-31+G**

A	B	C
0.30695	0.04800	0.04338

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.069	-0.396
C2	1.271	0.879	0.415
Br3	-1.372	-0.221	0.036
Cl4	2.208	-0.558	-0.086
H5	-0.413	2.049	-0.176
H6	0.206	0.984	-1.466
H7	1.923	1.745	0.265
H8	1.051	0.777	1.478

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5067	1.9428	2.7486	1.0921	1.0902	2.1292	2.1615
C2	1.5067		2.8880	1.7879	2.1339	2.1632	1.0939	1.0910
Br3	1.9428	2.8880		3.5983	2.4739	2.4897	3.8438	2.9921
Cl4	2.7486	1.7879	3.5983		3.6986	2.8791	2.3471	2.3602
H5	1.0921	2.1339	2.4739	3.6986		1.7839	2.3966	2.5495
H6	1.0902	2.1632	2.4897	2.8791	1.7839		2.5533	3.0700
H7	2.1292	1.0939	3.8438	2.3471	2.3966	2.5533		1.7800
H8	2.1615	1.0910	2.9921	2.3602	2.5495	3.0700	1.7800

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	112.805	C1	C2	H7	108.882
C1	C2	H8	111.624	C2	C1	Br3	113.086
C2	C1	Cl4	36.843	C2	C1	H6	111.810
Br3	C1	H5	105.764	Br3	C1	H6	106.956
Cl4	C2	H7	106.577	Cl4	C2	H8	107.667
H5	C1	H6	109.653	H7	C2	H8	109.113

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.335
2	C	-0.402
3	Br	-0.133
4	Cl	-0.002
5	H	0.206
6	H	0.219
7	H	0.216
8	H	0.230

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

	x	y	z	Total
	0.330	2.784	0.119	2.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.375	2.896	0.469
y	2.896	-40.856	-0.142
z	0.469	-0.142	-43.404

Traceless
	x	y	z
x	-6.245	2.896	0.469
y	2.896	5.033	-0.142
z	0.469	-0.142	1.212

Polar
3z²-r²	2.424
x²-y²	-7.519
xy	2.896
xz	0.469
yz	-0.142

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

	x	y	z
x	9.346	0.169	-0.264
y	0.169	7.976	0.073
z	-0.264	0.073	6.535

<r²> (average value of r²) Å²

<r²>	225.020
(<r²>)^1/2	15.001

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

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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