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	-3109.932901
Energy at 298.15K
HF Energy	-3109.932901
Nuclear repulsion energy	289.144491

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'	3153	2999	7.09	35.50	0.07	0.13
2	A'	3139	2985	3.19	115.28	0.07	0.14
3	A'	1515	1441	1.29	15.16	0.75	0.85
4	A'	1510	1436	6.89	2.23	0.74	0.85
5	A'	1345	1279	3.12	14.02	0.59	0.74
6	A'	1247	1186	41.53	2.61	0.44	0.61
7	A'	1093	1039	1.44	7.68	0.75	0.85
8	A'	763	725	33.88	47.18	0.30	0.46
9	A'	659	627	56.05	12.59	0.25	0.40
10	A'	253	240	0.92	4.46	0.34	0.50
11	A'	195	186	7.93	0.14	0.28	0.43
12	A"	3230	3072	1.30	12.48	0.75	0.86
13	A"	3202	3045	0.66	86.49	0.75	0.86
14	A"	1311	1247	0.09	9.66	0.75	0.86
15	A"	1148	1092	2.59	0.34	0.75	0.86
16	A"	987	939	0.11	8.19	0.75	0.86
17	A"	773	736	4.40	0.04	0.75	0.86
18	A"	115	109	5.89	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12820.0 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12191.8 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
0.95755	0.03286	0.03216

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	0.652	0.000
C2	1.224	-0.231	0.000
Br3	-1.589	-0.482	0.000
Cl4	2.697	0.794	0.000
H5	-0.055	1.274	0.893
H6	-0.055	1.274	-0.893
H7	1.259	-0.861	0.890
H8	1.259	-0.861	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5092	1.9518	2.7011	1.0896	1.0896	2.1606	2.1606
C2	1.5092		2.8238	1.7948	2.1677	2.1677	1.0910	1.0910
Br3	1.9518	2.8238		4.4719	2.4961	2.4961	3.0079	3.0079
Cl4	2.7011	1.7948	4.4719		2.9336	2.9336	2.3663	2.3663
H5	1.0896	2.1677	2.4961	2.9336		1.7861	2.5077	3.0767
H6	1.0896	2.1677	2.4961	2.9336	1.7861		3.0767	2.5077
H7	2.1606	1.0910	3.0079	2.3663	2.5077	3.0767		1.7792
H8	2.1606	1.0910	3.0079	2.3663	3.0767	2.5077	1.7792

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	109.367	C1	C2	H7	111.377
C1	C2	H8	111.377	C2	C1	Br3	108.676
C2	C1	Cl4	38.820	C2	C1	H6	112.036
Br3	C1	H5	106.860	Br3	C1	H6	106.860
Cl4	C2	H7	107.657	Cl4	C2	H8	107.657
H5	C1	H6	110.091	H7	C2	H8	109.264

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.348
2	C	-0.433
3	Br	-0.117
4	Cl	-0.056
5	H	0.237
6	H	0.237
7	H	0.240
8	H	0.240

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

	x	y	z	Total
	-0.199	-0.056	0.000	0.206
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.986	-2.217	0.000
y	-2.217	-42.853	0.000
z	0.000	0.000	-43.124

Traceless
	x	y	z
x	-6.997	-2.217	0.000
y	-2.217	3.702	0.000
z	0.000	0.000	3.295

Polar
3z²-r²	6.590
x²-y²	-7.133
xy	-2.217
xz	0.000
yz	0.000

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

	x	y	z
x	9.943	1.900	0.000
y	1.900	6.259	0.000
z	0.000	0.000	5.126

<r²> (average value of r²) Å²

<r²>	282.119
(<r²>)^1/2	16.796

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-3109.930233
Energy at 298.15K
HF Energy	-3109.930233
Nuclear repulsion energy	305.995485

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	3208	3051	1.48	45.37	0.75	0.86
2	A	3183	3027	1.64	84.33	0.75	0.86
3	A	3133	2980	10.35	138.67	0.06	0.10
4	A	3112	2959	9.98	111.61	0.20	0.34
5	A	1497	1424	2.05	7.58	0.69	0.82
6	A	1489	1416	11.48	16.42	0.75	0.86
7	A	1362	1295	25.83	4.62	0.75	0.86
8	A	1313	1249	46.48	1.54	0.54	0.70
9	A	1234	1173	3.56	17.53	0.75	0.85
10	A	1166	1108	1.71	6.16	0.73	0.85
11	A	1062	1010	1.86	3.82	0.72	0.84
12	A	951	905	9.42	6.37	0.44	0.61
13	A	882	838	22.42	1.59	0.72	0.84
14	A	698	664	19.34	9.12	0.40	0.57
15	A	590	561	11.82	14.53	0.20	0.34
16	A	393	374	8.05	2.39	0.71	0.83
17	A	245	233	1.25	1.00	0.33	0.50
18	A	103	98	0.55	1.20	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12809.7 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12182.1 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/6-31G*

A	B	C
0.29203	0.05031	0.04482

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	0.005	1.115	-0.379
C2	1.281	0.904	0.398
Br3	-1.342	-0.227	0.036
Cl4	2.144	-0.582	-0.087
H5	-0.432	2.080	-0.115
H6	0.172	1.067	-1.455
H7	1.959	1.743	0.212
H8	1.083	0.834	1.469

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5082	1.9457	2.7460	1.0920	1.0901	2.1357	2.1575
C2	1.5082		2.8788	1.7859	2.1402	2.1655	1.0943	1.0915
Br3	1.9457	2.8788		3.5063	2.4839	2.4879	3.8476	3.0096
Cl4	2.7460	1.7859	3.5063		3.7049	2.9126	2.3515	2.3563
H5	1.0920	2.1402	2.4839	3.7049		1.7850	2.4370	2.5213
H6	1.0901	2.1655	2.4879	2.9126	1.7850		2.5357	3.0715
H7	2.1357	1.0943	3.8476	2.3515	2.4370	2.5357		1.7808
H8	2.1575	1.0915	3.0096	2.3563	2.5213	3.0715	1.7808

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	112.669	C1	C2	H7	109.260
C1	C2	H8	111.165	C2	C1	Br3	112.295
C2	C1	Cl4	36.879	C2	C1	H6	111.895
Br3	C1	H5	106.278	Br3	C1	H6	106.654
Cl4	C2	H7	106.995	Cl4	C2	H8	107.489
H5	C1	H6	109.775	H7	C2	H8	109.123

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.354
2	C	-0.428
3	Br	-0.105
4	Cl	-0.045
5	H	0.226
6	H	0.237
7	H	0.228
8	H	0.240

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

	x	y	z	Total
	0.307	2.775	0.123	2.794
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.147	2.894	0.445
y	2.894	-40.005	-0.125
z	0.445	-0.125	-42.732

Traceless
	x	y	z
x	-5.779	2.894	0.445
y	2.894	4.935	-0.125
z	0.445	-0.125	0.844

Polar
3z²-r²	1.689
x²-y²	-7.143
xy	2.894
xz	0.445
yz	-0.125

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

	x	y	z
x	8.016	0.196	-0.286
y	0.196	7.154	0.083
z	-0.286	0.083	5.308

<r²> (average value of r²) Å²

<r²>	218.722
(<r²>)^1/2	14.789

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)