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/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.429182
Energy at 298.15K
HF Energy	-3112.429182
Nuclear repulsion energy	288.669366

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/aug-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'	3130	3012	6.44	29.95	0.03	0.06
2	A'	3118	3000	2.08	145.92	0.03	0.05
3	A'	1462	1407	0.69	5.61	0.74	0.85
4	A'	1453	1398	7.85	0.45	0.75	0.85
5	A'	1297	1248	0.89	21.24	0.36	0.53
6	A'	1205	1159	35.55	2.53	0.27	0.43
7	A'	1093	1052	1.17	4.78	0.69	0.82
8	A'	752	723	30.58	52.81	0.25	0.39
9	A'	654	629	58.36	16.77	0.22	0.36
10	A'	252	242	0.78	4.71	0.22	0.36
11	A'	195	187	7.18	0.22	0.20	0.33
12	A"	3212	3091	0.23	6.10	0.75	0.86
13	A"	3187	3066	0.24	73.68	0.75	0.86
14	A"	1276	1227	0.02	2.37	0.75	0.86
15	A"	1112	1070	1.61	0.03	0.75	0.86
16	A"	967	931	0.14	1.02	0.75	0.86
17	A"	760	732	2.95	0.00	0.75	0.86
18	A"	111	107	5.55	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12617.6 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 12140.6 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/aug-cc-pVDZ

A	B	C
0.95621	0.03277	0.03207

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	1.230	-0.227	0.000
Br3	-1.588	-0.496	0.000
Cl4	2.691	0.825	0.000
H5	-0.059	1.267	0.897
H6	-0.059	1.267	-0.897
H7	1.283	-0.854	0.896
H8	1.283	-0.854	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5079	1.9549	2.6969	1.0936	1.0936	2.1663	2.1663
C2	1.5079		2.8307	1.8004	2.1681	2.1681	1.0943	1.0943
Br3	1.9549	2.8307		4.4779	2.4997	2.4997	3.0283	3.0283
Cl4	2.6969	1.8004	4.4779		2.9264	2.9264	2.3671	2.3671
H5	1.0936	2.1681	2.4997	2.9264		1.7946	2.5095	3.0844
H6	1.0936	2.1681	2.4997	2.9264	1.7946		3.0844	2.5095
H7	2.1663	1.0943	3.0283	2.3671	2.5095	3.0844		1.7918
H8	2.1663	1.0943	3.0283	2.3671	3.0844	2.5095	1.7918

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	108.891	C1	C2	H7	111.727
C1	C2	H8	111.727	C2	C1	Br3	108.978
C2	C1	Cl4	39.171	C2	C1	H6	111.924
Br3	C1	H5	106.729	Br3	C1	H6	106.729
Cl4	C2	H7	107.188	Cl4	C2	H8	107.188
H5	C1	H6	110.277	H7	C2	H8	109.907

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.055
2	C	0.148
3	Br	0.215
4	Cl	-0.080
5	H	-0.101
6	H	-0.101
7	H	-0.068
8	H	-0.068

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

	x	y	z	Total
	-0.062	-0.018	0.000	0.064
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.319	-2.284	0.000
y	-2.284	-43.633	0.000
z	0.000	0.000	-43.769

Traceless
	x	y	z
x	-6.618	-2.284	0.000
y	-2.284	3.411	0.000
z	0.000	0.000	3.207

Polar
3z²-r²	6.415
x²-y²	-6.686
xy	-2.284
xz	0.000
yz	0.000

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

	x	y	z
x	12.359	1.766	0.000
y	1.766	8.479	0.000
z	0.000	0.000	7.356

<r²> (average value of r²) Å²

<r²>	283.244
(<r²>)^1/2	16.830

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.426334
Energy at 298.15K
HF Energy	-3112.426334
Nuclear repulsion energy	304.848227

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/aug-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	3188	3068	0.65	39.02	0.75	0.86
2	A	3167	3047	0.77	76.22	0.75	0.86
3	A	3109	2991	11.08	179.20	0.03	0.06
4	A	3092	2975	9.08	115.42	0.15	0.26
5	A	1439	1385	3.30	3.65	0.75	0.86
6	A	1429	1375	12.56	7.53	0.74	0.85
7	A	1315	1265	16.81	1.85	0.33	0.50
8	A	1272	1224	45.60	3.65	0.38	0.55
9	A	1205	1159	1.43	5.42	0.70	0.82
10	A	1132	1089	0.90	1.28	0.69	0.81
11	A	1058	1018	2.37	1.16	0.68	0.81
12	A	931	895	8.01	3.92	0.17	0.29
13	A	865	832	20.83	1.39	0.74	0.85
14	A	689	663	19.07	9.02	0.25	0.40
15	A	586	564	11.32	17.40	0.13	0.23
16	A	390	375	7.53	1.65	0.69	0.82
17	A	244	235	1.28	1.19	0.23	0.37
18	A	97	93	0.53	0.93	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12602.7 cm^-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 12126.4 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/aug-cc-pVDZ

A	B	C
0.29512	0.04950	0.04427

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.011	1.102	-0.383
C2	1.280	0.901	0.402
Br3	-1.353	-0.225	0.036
Cl4	2.165	-0.578	-0.086
H5	-0.426	2.075	-0.131
H6	0.186	1.040	-1.461
H7	1.956	1.746	0.215
H8	1.084	0.821	1.477

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5063	1.9486	2.7477	1.0963	1.0942	2.1339	2.1653
C2	1.5063		2.8870	1.7906	2.1394	2.1655	1.0978	1.0950
Br3	1.9486	2.8870		3.5373	2.4857	2.4925	3.8550	3.0177
Cl4	2.7477	1.7906	3.5373		3.7087	2.9023	2.3520	2.3595
H5	1.0963	2.1394	2.4857	3.7087		1.7936	2.4294	2.5372
H6	1.0942	2.1655	2.4925	2.9023	1.7936		2.5372	3.0797
H7	2.1339	1.0978	3.8550	2.3520	2.4294	2.5372		1.7907
H8	2.1653	1.0950	3.0177	2.3595	2.5372	3.0797	1.7907

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	112.615	C1	C2	H7	109.053
C1	C2	H8	111.717	C2	C1	Br3	112.735
C2	C1	Cl4	36.983	C2	C1	H6	111.777
Br3	C1	H5	106.031	Br3	C1	H6	106.603
Cl4	C2	H7	106.560	Cl4	C2	H8	107.235
H5	C1	H6	109.932	H7	C2	H8	109.498

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.001
2	C	0.080
3	Br	0.239
4	Cl	-0.055
5	H	-0.094
6	H	-0.091
7	H	-0.042
8	H	-0.037

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

	x	y	z	Total
	0.382	2.694	0.102	2.723
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.994	2.723	0.479
y	2.723	-40.645	-0.106
z	0.479	-0.106	-43.397

Traceless
	x	y	z
x	-5.973	2.723	0.479
y	2.723	5.051	-0.106
z	0.479	-0.106	0.922

Polar
3z²-r²	1.844
x²-y²	-7.350
xy	2.723
xz	0.479
yz	-0.106

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

	x	y	z
x	10.582	0.185	-0.162
y	0.185	9.052	0.033
z	-0.162	0.033	7.559

<r²> (average value of r²) Å²

<r²>	221.374
(<r²>)^1/2	14.879

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

using model chemistry: HSEh1PBE/aug-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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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