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 PBEPBE/STO-3G

	hartrees
Energy at 0K	-3078.124514
Energy at 298.15K
HF Energy	-3078.124514
Nuclear repulsion energy	283.993954

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 PBEPBE/STO-3G

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'	3281	2997	1.35	4.75	0.17	0.29
2	A'	3272	2989	0.09	70.41	0.10	0.18
3	A'	1600	1461	2.81	6.48	0.75	0.86
4	A'	1580	1444	0.72	16.68	0.74	0.85
5	A'	1381	1261	0.35	16.80	0.35	0.52
6	A'	1290	1178	25.96	0.04	0.55	0.71
7	A'	1081	988	1.17	11.01	0.73	0.84
8	A'	818	747	23.74	38.21	0.28	0.44
9	A'	749	684	27.32	4.60	0.36	0.53
10	A'	250	228	0.74	4.18	0.41	0.59
11	A'	185	169	8.10	0.01	0.17	0.29
12	A"	3404	3110	0.00	5.12	0.75	0.86
13	A"	3384	3092	0.04	50.00	0.75	0.86
14	A"	1344	1228	0.03	15.87	0.75	0.86
15	A"	1175	1074	0.36	0.04	0.75	0.86
16	A"	1006	919	0.06	8.89	0.75	0.86
17	A"	783	716	3.82	0.01	0.75	0.86
18	A"	97	89	5.74	0.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13338.9 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12186.4 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 PBEPBE/STO-3G

A	B	C
0.92851	0.03152	0.03085

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.637	0.000
C2	1.231	-0.315	0.000
Br3	-1.643	-0.402	0.000
Cl4	2.798	0.676	0.000
H5	0.022	1.285	0.901
H6	0.022	1.285	-0.901
H7	1.251	-0.955	0.908
H8	1.251	-0.955	-0.908

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5555	1.9437	2.7980	1.1104	1.1104	2.2192	2.2192
C2	1.5555		2.8745	1.8538	2.1979	2.1979	1.1116	1.1116
Br3	1.9437	2.8745		4.5693	2.5358	2.5358	3.0831	3.0831
Cl4	2.7980	1.8538	4.5693		2.9812	2.9812	2.4239	2.4239
H5	1.1104	2.1979	2.5358	2.9812		1.8028	2.5549	3.1309
H6	1.1104	2.1979	2.5358	2.9812	1.8028		3.1309	2.5549
H7	2.2192	1.1116	3.0831	2.4239	2.5549	3.1309		1.8168
H8	2.2192	1.1116	3.0831	2.4239	3.1309	2.5549	1.8168

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	110.002	C1	C2	H7	111.538
C1	C2	H8	111.538	C2	C1	Br3	109.972
C2	C1	Cl4	38.504	C2	C1	H6	109.946
Br3	C1	H5	109.200	Br3	C1	H6	109.200
Cl4	C2	H7	106.974	Cl4	C2	H8	106.974
H5	C1	H6	108.549	H7	C2	H8	109.610

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.109
3	Br	-0.002
4	Cl	-0.155
5	H	0.111
6	H	0.111
7	H	0.117
8	H	0.117

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

	x	y	z	Total
	-0.891	-0.394	0.000	0.974
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.667	-2.731	0.000
y	-2.731	-39.795	0.000
z	0.000	0.000	-39.702

Traceless
	x	y	z
x	-8.918	-2.731	0.000
y	-2.731	4.390	0.000
z	0.000	0.000	4.528

Polar
3z²-r²	9.057
x²-y²	-8.872
xy	-2.731
xz	0.000
yz	0.000

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

	x	y	z
x	5.491	1.652	0.000
y	1.652	2.585	0.000
z	0.000	0.000	1.692

<r²> (average value of r²) Å²

<r²>	291.255
(<r²>)^1/2	17.066

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-3078.122199
Energy at 298.15K
HF Energy	-3078.122199
Nuclear repulsion energy	300.493148

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 PBEPBE/STO-3G

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	3389	3096	0.31	29.52	0.74	0.85
2	A	3368	3077	0.16	44.23	0.75	0.86
3	A	3266	2984	0.14	58.85	0.11	0.19
4	A	3254	2973	0.40	52.23	0.13	0.23
5	A	1582	1445	1.55	11.62	0.73	0.84
6	A	1566	1431	2.57	17.09	0.74	0.85
7	A	1392	1271	11.46	7.98	0.58	0.73
8	A	1370	1252	39.87	1.27	0.62	0.77
9	A	1257	1148	0.23	17.57	0.75	0.85
10	A	1194	1091	0.60	7.13	0.75	0.86
11	A	1071	979	2.78	3.43	0.74	0.85
12	A	979	895	6.67	5.83	0.52	0.68
13	A	910	832	13.56	1.90	0.56	0.72
14	A	740	676	9.48	9.81	0.43	0.60
15	A	664	606	4.34	10.56	0.21	0.34
16	A	385	352	6.11	2.65	0.75	0.86
17	A	225	205	1.08	1.16	0.43	0.60
18	A	84	77	1.02	1.23	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 13347.6 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 12194.3 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 PBEPBE/STO-3G

A	B	C
0.28058	0.04837	0.04306

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.039	1.116	-0.384
C2	1.297	0.948	0.398
Br3	-1.363	-0.235	0.038
Cl4	2.197	-0.592	-0.086
H5	-0.454	2.116	-0.128
H6	0.165	1.096	-1.476
H7	1.977	1.800	0.174
H8	1.124	0.891	1.495

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5577	1.9376	2.8295	1.1129	1.1106	2.2015	2.2214
C2	1.5577		2.9332	1.8478	2.1700	2.1943	1.1130	1.1117
Br3	1.9376	2.9332		3.5801	2.5260	2.5292	3.9135	3.0941
Cl4	2.8295	1.8478	3.5801		3.7900	2.9848	2.4154	2.4181
H5	1.1129	2.1700	2.5260	3.7900		1.8001	2.4707	2.5742
H6	1.1106	2.1943	2.5292	2.9848	1.8001		2.5498	3.1282
H7	2.2015	1.1130	3.9135	2.4154	2.4707	2.5498		1.8164
H8	2.2214	1.1117	3.0941	2.4181	2.5742	3.1282	1.8164

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	112.095	C1	C2	H7	109.924
C1	C2	H8	111.561	C2	C1	Br3	113.670
C2	C1	Cl4	37.236	C2	C1	H6	109.507
Br3	C1	H5	108.770	Br3	C1	H6	109.110
Cl4	C2	H7	106.680	Cl4	C2	H8	106.940
H5	C1	H6	108.107	H7	C2	H8	109.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.190
2	C	-0.109
3	Br	0.001
4	Cl	-0.150
5	H	0.106
6	H	0.111
7	H	0.115
8	H	0.117

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

	x	y	z	Total
	-0.278	2.730	0.215	2.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.518	2.870	0.670
y	2.870	-37.860	-0.023
z	0.670	-0.023	-39.432

Traceless
	x	y	z
x	-5.871	2.870	0.670
y	2.870	4.115	-0.023
z	0.670	-0.023	1.757

Polar
3z²-r²	3.513
x²-y²	-6.658
xy	2.870
xz	0.670
yz	-0.023

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

	x	y	z
x	3.660	0.218	-0.387
y	0.218	3.603	0.034
z	-0.387	0.034	1.854

<r²> (average value of r²) Å²

<r²>	224.877
(<r²>)^1/2	14.996

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

using model chemistry: PBEPBE/STO-3G

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: PBEPBE/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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