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 TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.909961
Energy at 298.15K
HF Energy	-3112.909961
Nuclear repulsion energy	286.839469

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 TPSSh/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'	3114	3012	7.63	29.68	0.03	0.06
2	A'	3103	3001	2.20	145.73	0.03	0.06
3	A'	1478	1430	0.53	5.69	0.74	0.85
4	A'	1469	1421	5.30	0.55	0.75	0.86
5	A'	1285	1243	1.13	22.86	0.34	0.51
6	A'	1198	1159	43.43	2.88	0.26	0.41
7	A'	1071	1036	0.94	5.97	0.72	0.84
8	A'	713	689	33.73	64.93	0.25	0.40
9	A'	622	602	68.64	18.74	0.22	0.37
10	A'	242	234	0.80	5.42	0.22	0.36
11	A'	186	180	8.26	0.24	0.20	0.33
12	A"	3195	3091	1.16	5.59	0.75	0.86
13	A"	3170	3066	0.37	75.77	0.75	0.86
14	A"	1275	1234	0.02	2.34	0.75	0.86
15	A"	1101	1065	1.49	0.05	0.75	0.86
16	A"	959	928	0.14	1.16	0.75	0.86
17	A"	756	731	2.27	0.00	0.75	0.86
18	A"	108	105	5.81	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12523.1 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12113.6 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 TPSSh/aug-cc-pVDZ

A	B	C
0.94371	0.03236	0.03167

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.653	0.000
C2	1.234	-0.224	0.000
Br3	-1.594	-0.512	0.000
Cl4	2.701	0.852	0.000
H5	-0.070	1.269	0.900
H6	-0.070	1.269	-0.900
H7	1.297	-0.843	0.899
H8	1.297	-0.843	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5135	1.9741	2.7088	1.0928	1.0928	2.1747	2.1747
C2	1.5135		2.8419	1.8200	2.1768	2.1768	1.0935	1.0935
Br3	1.9741	2.8419		4.5065	2.5102	2.5102	3.0451	3.0451
Cl4	2.7088	1.8200	4.5065		2.9440	2.9440	2.3782	2.3782
H5	1.0928	2.1768	2.5102	2.9440		1.8004	2.5160	3.0930
H6	1.0928	2.1768	2.5102	2.9440	1.8004		3.0930	2.5160
H7	2.1747	1.0935	3.0451	2.3782	2.5160	3.0930		1.7977
H8	2.1747	1.0935	3.0451	2.3782	3.0930	2.5160	1.7977

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	108.350	C1	C2	H7	112.051
C1	C2	H8	112.051	C2	C1	Br3	108.425
C2	C1	Cl4	39.623	C2	C1	H6	112.264
Br3	C1	H5	106.284	Br3	C1	H6	106.284
Cl4	C2	H7	106.754	Cl4	C2	H8	106.754
H5	C1	H6	110.924	H7	C2	H8	110.569

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.088
2	C	0.165
3	Br	0.162
4	Cl	-0.105
5	H	-0.091
6	H	-0.091
7	H	-0.063
8	H	-0.063

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

	x	y	z	Total
	-0.057	-0.016	0.000	0.059
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	12.735	1.887	0.000
y	1.887	8.620	0.000
z	0.000	0.000	7.436

<r²> (average value of r²) Å²

<r²>	286.416
(<r²>)^1/2	16.924

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.906570
Energy at 298.15K
HF Energy	-3112.906570
Nuclear repulsion energy	303.147649

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 TPSSh/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	3167	3064	1.98	38.14	0.75	0.86
2	A	3147	3044	1.27	79.49	0.75	0.86
3	A	3088	2987	14.64	193.40	0.03	0.06
4	A	3071	2971	9.73	114.57	0.18	0.30
5	A	1455	1407	1.88	3.84	0.75	0.86
6	A	1444	1397	8.88	7.98	0.74	0.85
7	A	1308	1265	18.87	1.86	0.32	0.48
8	A	1268	1227	54.06	3.77	0.37	0.55
9	A	1191	1152	1.99	5.72	0.70	0.82
10	A	1122	1086	0.86	1.35	0.69	0.82
11	A	1038	1004	2.33	1.19	0.73	0.85
12	A	922	891	7.78	3.95	0.20	0.33
13	A	856	828	19.17	1.13	0.74	0.85
14	A	662	641	23.43	10.32	0.25	0.40
15	A	565	547	13.14	18.53	0.13	0.22
16	A	378	365	8.42	1.86	0.69	0.82
17	A	235	227	1.28	1.27	0.22	0.37
18	A	92	89	0.54	0.97	0.64	0.78

Unscaled Zero Point Vibrational Energy (zpe) 12504.4 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12095.5 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 TPSSh/aug-cc-pVDZ

A	B	C
0.29035	0.04904	0.04382

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	1.113	-0.388
C2	1.285	0.911	0.407
Br3	-1.359	-0.227	0.036
Cl4	2.175	-0.582	-0.087
H5	-0.432	2.082	-0.134
H6	0.186	1.043	-1.465
H7	1.967	1.749	0.217
H8	1.088	0.824	1.480

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5132	1.9643	2.7637	1.0962	1.0935	2.1420	2.1747
C2	1.5132		2.9021	1.8075	2.1474	2.1749	1.0975	1.0942
Br3	1.9643	2.9021		3.5539	2.4936	2.5012	3.8731	3.0296
Cl4	2.7637	1.8075	3.5539		3.7279	2.9148	2.3608	2.3692
H5	1.0962	2.1474	2.4936	3.7279		1.7986	2.4473	2.5495
H6	1.0935	2.1749	2.5012	2.9148	1.7986		2.5493	3.0883
H7	2.1420	1.0975	3.8731	2.3608	2.4473	2.5493		1.7958
H8	2.1747	1.0942	3.0296	2.3692	2.5495	3.0883	1.7958

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	112.360	C1	C2	H7	109.224
C1	C2	H8	112.031	C2	C1	Br3	112.491
C2	C1	Cl4	37.217	C2	C1	H6	112.089
Br3	C1	H5	105.600	Br3	C1	H6	106.249
Cl4	C2	H7	106.123	Cl4	C2	H8	106.881
H5	C1	H6	110.450	H7	C2	H8	110.035

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.023
2	C	0.094
3	Br	0.189
4	Cl	-0.080
5	H	-0.081
6	H	-0.079
7	H	-0.035
8	H	-0.031

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

	x	y	z	Total
	0.393	2.754	0.103	2.784
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	10.777	0.181	-0.163
y	0.181	9.179	0.035
z	-0.163	0.035	7.636

<r²> (average value of r²) Å²

<r²>	223.327
(<r²>)^1/2	14.944

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

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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