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/3-21G*

	hartrees
Energy at 0K	-3098.220303
Energy at 298.15K
HF Energy	-3098.220303
Nuclear repulsion energy	286.727887

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/3-21G*

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'	3127	3020	7.52	4.12	0.09	0.16
2	A'	3118	3011	0.22	141.77	0.07	0.14
3	A'	1538	1485	7.33	8.47	0.75	0.86
4	A'	1533	1481	4.07	13.13	0.75	0.86
5	A'	1330	1285	2.01	14.79	0.55	0.71
6	A'	1257	1214	32.84	1.95	0.44	0.61
7	A'	1027	991	1.14	9.06	0.75	0.86
8	A'	694	670	13.62	75.38	0.30	0.46
9	A'	645	623	83.99	0.64	0.36	0.53
10	A'	247	239	1.40	5.56	0.35	0.52
11	A'	188	182	8.11	0.15	0.38	0.55
12	A"	3205	3095	1.79	1.76	0.75	0.86
13	A"	3179	3070	0.10	95.18	0.75	0.86
14	A"	1329	1283	0.06	11.58	0.75	0.86
15	A"	1153	1114	2.42	0.16	0.75	0.86
16	A"	977	943	0.06	10.43	0.75	0.86
17	A"	783	756	6.66	0.03	0.75	0.86
18	A"	113	109	5.90	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12721.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12285.4 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 TPSSh/3-21G*

A	B	C
0.92860	0.03238	0.03167

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	1.212	-0.255	0.000
Br3	-1.603	-0.472	0.000
Cl4	2.730	0.777	0.000
H5	-0.041	1.286	0.899
H6	-0.041	1.286	-0.899
H7	1.245	-0.873	0.897
H8	1.245	-0.873	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5252	1.9688	2.7321	1.0901	1.0901	2.1772	2.1772
C2	1.5252		2.8227	1.8358	2.1801	2.1801	1.0903	1.0903
Br3	1.9688	2.8227		4.5092	2.5175	2.5175	3.0122	3.0122
Cl4	2.7321	1.8358	4.5092		2.9577	2.9577	2.3948	2.3948
H5	1.0901	2.1801	2.5175	2.9577		1.7990	2.5129	3.0893
H6	1.0901	2.1801	2.5175	2.9577	1.7990		3.0893	2.5129
H7	2.1772	1.0903	3.0122	2.3948	2.5129	3.0893		1.7949
H8	2.1772	1.0903	3.0122	2.3948	3.0893	2.5129	1.7949

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	108.403	C1	C2	H7	111.615
C1	C2	H8	111.615	C2	C1	Br3	107.097
C2	C1	Cl4	39.613	C2	C1	H6	111.862
Br3	C1	H5	107.255	Br3	C1	H6	107.255
Cl4	C2	H7	107.085	Cl4	C2	H8	107.085
H5	C1	H6	111.202	H7	C2	H8	110.797

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.468
2	C	-0.512
3	Br	-0.061
4	Cl	-0.064
5	H	0.274
6	H	0.274
7	H	0.279
8	H	0.279

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

	x	y	z	Total
	-0.489	-0.171	0.000	0.518
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	9.946	2.071	0.000
y	2.071	5.874	0.000
z	0.000	0.000	4.664

<r²> (average value of r²) Å²

<r²>	286.159
(<r²>)^1/2	16.916

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-3098.216896
Energy at 298.15K
HF Energy	-3098.216896
Nuclear repulsion energy	305.289823

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/3-21G*

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	3176	3067	2.57	30.92	0.75	0.86
2	A	3157	3049	0.55	97.75	0.75	0.86
3	A	3100	2993	13.32	172.27	0.03	0.05
4	A	3087	2981	4.78	80.60	0.41	0.58
5	A	1522	1469	11.70	18.02	0.73	0.84
6	A	1515	1463	3.78	11.10	0.72	0.84
7	A	1356	1309	18.75	4.76	0.75	0.86
8	A	1328	1282	34.61	2.18	0.70	0.82
9	A	1223	1181	2.96	20.98	0.74	0.85
10	A	1177	1137	1.70	7.87	0.74	0.85
11	A	1013	979	1.40	3.98	0.72	0.84
12	A	938	905	12.12	6.62	0.53	0.69
13	A	874	844	23.37	1.25	0.72	0.84
14	A	645	623	23.12	11.40	0.47	0.64
15	A	592	571	10.27	15.28	0.17	0.29
16	A	386	373	7.88	3.06	0.75	0.85
17	A	237	229	1.24	0.99	0.37	0.54
18	A	97	93	0.53	1.30	0.73	0.85

Unscaled Zero Point Vibrational Energy (zpe) 12710.4 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12274.4 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 TPSSh/3-21G*

A	B	C
0.27780	0.05119	0.04523

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.004	1.147	-0.390
C2	1.279	0.936	0.409
Br3	-1.329	-0.232	0.037
Cl4	2.122	-0.598	-0.089
H5	-0.456	2.106	-0.125
H6	0.180	1.092	-1.464
H7	1.980	1.753	0.216
H8	1.071	0.856	1.477

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5256	1.9596	2.7665	1.0937	1.0908	2.1613	2.1743
C2	1.5256		2.8811	1.8205	2.1592	2.1772	1.0943	1.0910
Br3	1.9596	2.8811		3.4722	2.5015	2.5067	3.8630	3.0028
Cl4	2.7665	1.8205	3.4722		3.7365	2.9185	2.3758	2.3819
H5	1.0937	2.1592	2.5015	3.7365		1.7969	2.4847	2.5417
H6	1.0908	2.1772	2.5067	2.9185	1.7969		2.5497	3.0824
H7	2.1613	1.0943	3.8630	2.3758	2.4847	2.5497		1.7950
H8	2.1743	1.0910	3.0028	2.3819	2.5417	3.0824	1.7950

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	111.237	C1	C2	H7	110.073
C1	C2	H8	111.305	C2	C1	Br3	110.902
C2	C1	Cl4	37.831	C2	C1	H6	111.551
Br3	C1	H5	106.555	Br3	C1	H6	107.052
Cl4	C2	H7	106.520	Cl4	C2	H8	107.118
H5	C1	H6	110.683	H7	C2	H8	110.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.473
2	C	-0.514
3	Br	-0.050
4	Cl	-0.046
5	H	0.264
6	H	0.274
7	H	0.267
8	H	0.278

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

	x	y	z	Total
	0.130	2.822	0.158	2.830
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	7.563	0.202	-0.326
y	0.202	6.923	0.079
z	-0.326	0.079	4.866

<r²> (average value of r²) Å²

<r²>	217.530
(<r²>)^1/2	14.749

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

using model chemistry: TPSSh/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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