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 PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.425956
Energy at 298.15K
HF Energy	-3112.425956
Nuclear repulsion energy	288.904508

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 PBE1PBE/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'	3132	3011	6.23	29.51	0.03	0.06
2	A'	3120	3000	2.01	145.06	0.03	0.05
3	A'	1461	1405	0.68	5.62	0.74	0.85
4	A'	1453	1397	8.04	0.44	0.74	0.85
5	A'	1298	1248	0.84	20.58	0.36	0.53
6	A'	1205	1159	35.06	2.38	0.27	0.42
7	A'	1094	1052	1.18	4.69	0.69	0.82
8	A'	757	728	30.25	50.70	0.24	0.39
9	A'	659	634	56.95	16.26	0.22	0.36
10	A'	252	243	0.77	4.55	0.22	0.36
11	A'	195	187	7.16	0.20	0.20	0.33
12	A"	3214	3090	0.15	5.87	0.75	0.86
13	A"	3189	3066	0.21	73.17	0.75	0.86
14	A"	1276	1227	0.02	2.40	0.75	0.86
15	A"	1113	1070	1.60	0.03	0.75	0.86
16	A"	968	931	0.13	1.02	0.75	0.86
17	A"	760	731	3.02	0.00	0.75	0.86
18	A"	111	106	5.57	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12627.8 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12142.9 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.95682	0.03282	0.03212

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.644	0.000
C2	1.229	-0.230	0.000
Br3	-1.588	-0.492	0.000
Cl4	2.691	0.818	0.000
H5	-0.057	1.266	0.897
H6	-0.057	1.266	-0.897
H7	1.280	-0.857	0.896
H8	1.280	-0.857	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5082	1.9517	2.6963	1.0937	1.0937	2.1664	2.1664
C2	1.5082		2.8289	1.7986	2.1681	2.1681	1.0944	1.0944
Br3	1.9517	2.8289		4.4742	2.4974	2.4974	3.0266	3.0266
Cl4	2.6963	1.7986	4.4742		2.9254	2.9254	2.3659	2.3659
H5	1.0937	2.1681	2.4974	2.9254		1.7945	2.5094	3.0843
H6	1.0937	2.1681	2.4974	2.9254	1.7945		3.0843	2.5094
H7	2.1664	1.0944	3.0266	2.3659	2.5094	3.0843		1.7918
H8	2.1664	1.0944	3.0266	2.3659	3.0843	2.5094	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	108.933	C1	C2	H7	111.697
C1	C2	H8	111.697	C2	C1	Br3	109.020
C2	C1	Cl4	39.122	C2	C1	H6	111.882
Br3	C1	H5	106.769	Br3	C1	H6	106.769
Cl4	C2	H7	107.206	Cl4	C2	H8	107.206
H5	C1	H6	110.248	H7	C2	H8	109.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.020
2	C	0.114
3	Br	0.216
4	Cl	-0.083
5	H	-0.083
6	H	-0.083
7	H	-0.050
8	H	-0.050

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

	x	y	z	Total
	-0.063	-0.018	0.000	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.299	-2.266	0.000
y	-2.266	-43.587	0.000
z	0.000	0.000	-43.736

Traceless
	x	y	z
x	-6.638	-2.266	0.000
y	-2.266	3.430	0.000
z	0.000	0.000	3.208

Polar
3z²-r²	6.415
x²-y²	-6.712
xy	-2.266
xz	0.000
yz	0.000

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

	x	y	z
x	12.287	1.742	0.000
y	1.742	8.437	0.000
z	0.000	0.000	7.327

<r²> (average value of r²) Å²

<r²>	282.819
(<r²>)^1/2	16.817

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.423137
Energy at 298.15K
HF Energy	-3112.423137
Nuclear repulsion energy	305.040592

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 PBE1PBE/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	3190	3068	0.52	38.37	0.75	0.86
2	A	3170	3048	0.67	75.68	0.75	0.86
3	A	3111	2991	10.79	178.87	0.03	0.06
4	A	3094	2976	8.68	111.02	0.15	0.26
5	A	1439	1383	3.47	3.66	0.75	0.86
6	A	1428	1374	12.69	7.39	0.74	0.85
7	A	1315	1265	16.62	1.81	0.33	0.50
8	A	1273	1224	45.04	3.51	0.38	0.56
9	A	1206	1160	1.34	5.35	0.70	0.82
10	A	1133	1089	0.89	1.28	0.69	0.81
11	A	1059	1019	2.39	1.15	0.68	0.81
12	A	931	896	8.05	3.86	0.17	0.29
13	A	866	833	20.99	1.40	0.74	0.85
14	A	691	665	18.53	8.89	0.25	0.40
15	A	590	568	11.08	17.13	0.13	0.23
16	A	390	375	7.40	1.60	0.69	0.82
17	A	244	234	1.27	1.16	0.23	0.37
18	A	96	93	0.53	0.93	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12613.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 12128.9 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 PBE1PBE/aug-cc-pVDZ

A	B	C
0.29576	0.04953	0.04431

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	1.100	-0.383
C2	1.279	0.900	0.402
Br3	-1.352	-0.225	0.036
Cl4	2.164	-0.577	-0.086
H5	-0.427	2.074	-0.131
H6	0.185	1.039	-1.461
H7	1.954	1.745	0.215
H8	1.083	0.820	1.476

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5066	1.9457	2.7469	1.0964	1.0943	2.1341	2.1654
C2	1.5066		2.8850	1.7892	2.1393	2.1654	1.0978	1.0951
Br3	1.9457	2.8850		3.5360	2.4836	2.4905	3.8526	3.0160
Cl4	2.7469	1.7892	3.5360		3.7075	2.9014	2.3510	2.3585
H5	1.0964	2.1393	2.4836	3.7075		1.7935	2.4285	2.5372
H6	1.0943	2.1654	2.4905	2.9014	1.7935		2.5370	3.0797
H7	2.1341	1.0978	3.8526	2.3510	2.4285	2.5370		1.7907
H8	2.1654	1.0951	3.0160	2.3585	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	112.626	C1	C2	H7	109.042
C1	C2	H8	111.696	C2	C1	Br3	112.756
C2	C1	Cl4	36.958	C2	C1	H6	111.745
Br3	C1	H5	106.063	Br3	C1	H6	106.638
Cl4	C2	H7	106.576	Cl4	C2	H8	107.248
H5	C1	H6	109.909	H7	C2	H8	109.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	0.046
3	Br	0.241
4	Cl	-0.057
5	H	-0.077
6	H	-0.073
7	H	-0.027
8	H	-0.019

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

	x	y	z	Total
	0.379	2.694	0.102	2.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.972	2.716	0.479
y	2.716	-40.616	-0.106
z	0.479	-0.106	-43.362

Traceless
	x	y	z
x	-5.983	2.716	0.479
y	2.716	5.052	-0.106
z	0.479	-0.106	0.932

Polar
3z²-r²	1.863
x²-y²	-7.357
xy	2.716
xz	0.479
yz	-0.106

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

	x	y	z
x	10.533	0.182	-0.162
y	0.182	9.015	0.033
z	-0.162	0.033	7.530

<r²> (average value of r²) Å²

<r²>	221.163
(<r²>)^1/2	14.872

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Cl (1-bromo-2-chloroethane)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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