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/6-31G(2df,p)

	hartrees
Energy at 0K	-3110.590510
Energy at 298.15K
HF Energy	-3110.590510
Nuclear repulsion energy	289.499501

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/6-31G(2df,p)

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'	3110	3001	9.69	7.72	0.07	0.13
2	A'	3102	2993	0.80	134.14	0.06	0.11
3	A'	1495	1443	1.35	8.90	0.75	0.85
4	A'	1493	1440	3.09	4.16	0.74	0.85
5	A'	1303	1257	2.85	12.95	0.46	0.63
6	A'	1218	1176	42.12	1.72	0.28	0.44
7	A'	1061	1024	1.14	5.46	0.73	0.84
8	A'	728	702	33.90	51.92	0.27	0.43
9	A'	650	627	60.32	10.66	0.20	0.33
10	A'	246	238	0.78	4.22	0.27	0.43
11	A'	187	181	7.99	0.08	0.17	0.29
12	A"	3186	3075	2.05	1.13	0.75	0.86
13	A"	3162	3052	0.14	87.45	0.75	0.86
14	A"	1289	1243	0.06	6.17	0.75	0.86
15	A"	1114	1075	1.82	0.20	0.75	0.86
16	A"	971	937	0.09	4.50	0.75	0.86
17	A"	759	733	2.70	0.00	0.75	0.86
18	A"	111	107	5.76	0.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12592.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12152.2 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/6-31G(2df,p)

A	B	C
0.94954	0.03297	0.03225

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.651	0.000
C2	1.210	-0.261	0.000
Br3	-1.592	-0.454	0.000
Cl4	2.709	0.750	0.000
H5	-0.038	1.275	0.892
H6	-0.038	1.275	-0.892
H7	1.246	-0.885	0.892
H8	1.246	-0.885	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5151	1.9382	2.7112	1.0890	1.0890	2.1699	2.1699
C2	1.5151		2.8087	1.8089	2.1705	2.1705	1.0894	1.0894
Br3	1.9382	2.8087		4.4671	2.4898	2.4898	3.0062	3.0062
Cl4	2.7112	1.8089	4.4671		2.9358	2.9358	2.3692	2.3692
H5	1.0890	2.1705	2.4898	2.9358		1.7840	2.5127	3.0817
H6	1.0890	2.1705	2.4898	2.9358	1.7840		3.0817	2.5127
H7	2.1699	1.0894	3.0062	2.3692	2.5127	3.0817		1.7842
H8	2.1699	1.0894	3.0062	2.3692	3.0817	2.5127	1.7842

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	108.984	C1	C2	H7	111.805
C1	C2	H8	111.805	C2	C1	Br3	108.222
C2	C1	Cl4	39.116	C2	C1	H6	111.877
Br3	C1	H5	107.323	Br3	C1	H6	107.323
Cl4	C2	H7	107.030	Cl4	C2	H8	107.030
H5	C1	H6	109.991	H7	C2	H8	109.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.219
3	Br	-0.036
4	Cl	-0.165
5	H	0.194
6	H	0.194
7	H	0.192
8	H	0.192

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

	x	y	z	Total
	-0.225	-0.059	0.000	0.233
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	11.151	1.691	0.000
y	1.691	7.184	0.000
z	0.000	0.000	6.212

<r²> (average value of r²) Å²

<r²>	281.326
(<r²>)^1/2	16.773

Conformer 2 (C1)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-3110.587482
Energy at 298.15K
HF Energy	-3110.587482
Nuclear repulsion energy	306.238997

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/6-31G(2df,p)

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	3161	3050	3.21	28.46	0.74	0.85
2	A	3145	3035	0.88	90.87	0.75	0.86
3	A	3086	2978	16.39	172.78	0.03	0.05
4	A	3074	2967	6.09	73.45	0.38	0.55
5	A	1477	1425	1.98	7.11	0.70	0.82
6	A	1470	1418	6.19	11.94	0.75	0.86
7	A	1324	1278	22.55	2.59	0.73	0.84
8	A	1287	1242	47.36	1.43	0.31	0.47
9	A	1199	1157	2.15	10.89	0.73	0.84
10	A	1136	1097	0.90	3.74	0.73	0.84
11	A	1033	997	1.91	2.50	0.75	0.86
12	A	932	900	8.47	4.13	0.38	0.55
13	A	867	836	18.20	0.95	0.73	0.84
14	A	673	650	21.93	8.75	0.35	0.51
15	A	590	570	10.53	14.35	0.14	0.25
16	A	380	366	7.59	1.85	0.71	0.83
17	A	235	227	1.18	0.87	0.25	0.40
18	A	96	93	0.58	0.94	0.70	0.82

Unscaled Zero Point Vibrational Energy (zpe) 12582.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12141.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.29214	0.05034	0.04487

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	1.108	-0.384
C2	1.270	0.911	0.403
Br3	-1.338	-0.228	0.036
Cl4	2.149	-0.578	-0.088
H5	-0.448	2.075	-0.129
H6	0.167	1.058	-1.458
H7	1.949	1.747	0.214
H8	1.076	0.828	1.472

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5156	1.9309	2.7557	1.0921	1.0895	2.1460	2.1687
C2	1.5156		2.8705	1.7977	2.1425	2.1679	1.0928	1.0900
Br3	1.9309	2.8705		3.5074	2.4754	2.4811	3.8397	3.0013
Cl4	2.7557	1.7977	3.5074		3.7134	2.9126	2.3531	2.3581
H5	1.0921	2.1425	2.4754	3.7134		1.7834	2.4441	2.5380
H6	1.0895	2.1679	2.4811	2.9126	1.7834		2.5391	3.0762
H7	2.1460	1.0928	3.8397	2.3531	2.4441	2.5391		1.7854
H8	2.1687	1.0900	3.0013	2.3581	2.5380	3.0762	1.7854

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	112.272	C1	C2	H7	109.650
C1	C2	H8	111.637	C2	C1	Br3	112.231
C2	C1	Cl4	37.134	C2	C1	H6	111.605
Br3	C1	H5	106.619	Br3	C1	H6	107.146
Cl4	C2	H7	106.427	Cl4	C2	H8	106.926
H5	C1	H6	109.668	H7	C2	H8	109.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.360
2	C	-0.222
3	Br	-0.022
4	Cl	-0.147
5	H	0.185
6	H	0.194
7	H	0.179
8	H	0.191

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

	x	y	z	Total
	0.278	2.692	0.116	2.708
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	9.206	0.107	-0.202
y	0.107	7.972	0.057
z	-0.202	0.057	6.364

<r²> (average value of r²) Å²

<r²>	218.454
(<r²>)^1/2	14.780

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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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