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/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.285232
Energy at 298.15K
HF Energy	-3112.285232
Nuclear repulsion energy	286.120810

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/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'	3045	3027	5.88	32.85	0.03	0.05
2	A'	3033	3014	2.09	154.47	0.02	0.05
3	A'	1411	1402	0.76	5.44	0.75	0.86
4	A'	1403	1395	6.12	0.56	0.75	0.86
5	A'	1238	1231	0.97	23.36	0.35	0.52
6	A'	1154	1147	32.97	2.90	0.26	0.41
7	A'	1054	1048	0.98	5.69	0.74	0.85
8	A'	704	700	31.52	68.88	0.25	0.41
9	A'	615	611	60.96	20.21	0.23	0.37
10	A'	240	239	0.81	4.90	0.22	0.36
11	A'	186	185	7.49	0.26	0.19	0.32
12	A"	3126	3107	0.40	6.89	0.75	0.86
13	A"	3100	3081	0.28	77.91	0.75	0.86
14	A"	1229	1222	0.02	2.12	0.75	0.86
15	A"	1066	1059	1.71	0.04	0.75	0.86
16	A"	929	923	0.12	1.04	0.75	0.86
17	A"	737	733	3.02	0.00	0.75	0.86
18	A"	106	106	5.14	0.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12188.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12114.2 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.94055	0.03220	0.03152

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	1.238	-0.222	0.000
Br3	-1.598	-0.512	0.000
Cl4	2.709	0.852	0.000
H5	-0.068	1.276	0.905
H6	-0.068	1.276	-0.905
H7	1.298	-0.850	0.903
H8	1.298	-0.850	-0.903

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5151	1.9771	2.7162	1.1013	1.1013	2.1815	2.1815
C2	1.5151		2.8507	1.8210	2.1835	2.1835	1.1021	1.1021
Br3	1.9771	2.8507		4.5176	2.5212	2.5212	3.0531	3.0531
Cl4	2.7162	1.8210	4.5176		2.9513	2.9513	2.3876	2.3876
H5	1.1013	2.1835	2.5212	2.9513		1.8097	2.5275	3.1077
H6	1.1013	2.1835	2.5212	2.9513	1.8097		3.1077	2.5275
H7	2.1815	1.1021	3.0531	2.3876	2.5275	3.1077		1.8068
H8	2.1815	1.1021	3.0531	2.3876	3.1077	2.5275	1.8068

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	108.661	C1	C2	H7	111.954
C1	C2	H8	111.954	C2	C1	Br3	108.712
C2	C1	Cl4	39.435	C2	C1	H6	112.167
Br3	C1	H5	106.477	Br3	C1	H6	106.477
Cl4	C2	H7	106.947	Cl4	C2	H8	106.947
H5	C1	H6	110.499	H7	C2	H8	110.112

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.196
2	C	0.274
3	Br	0.183
4	Cl	-0.071
5	H	-0.159
6	H	-0.159
7	H	-0.132
8	H	-0.132

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

	x	y	z	Total
	-0.078	-0.027	0.000	0.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.401	-2.267	0.000
y	-2.267	-43.935	0.000
z	0.000	0.000	-44.045

Traceless
	x	y	z
x	-6.411	-2.267	0.000
y	-2.267	3.288	0.000
z	0.000	0.000	3.123

Polar
3z²-r²	6.246
x²-y²	-6.466
xy	-2.267
xz	0.000
yz	0.000

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

	x	y	z
x	13.190	1.895	0.000
y	1.895	8.856	0.000
z	0.000	0.000	7.650

<r²> (average value of r²) Å²

<r²>	287.835
(<r²>)^1/2	16.966

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-3112.282311
Energy at 298.15K
HF Energy	-3112.282311
Nuclear repulsion energy	301.839511

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/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	3100	3081	0.84	42.41	0.75	0.86
2	A	3077	3059	0.87	81.46	0.75	0.86
3	A	3021	3003	10.29	193.86	0.03	0.06
4	A	3002	2984	9.31	140.31	0.15	0.26
5	A	1385	1377	3.20	3.82	0.74	0.85
6	A	1376	1367	11.58	8.31	0.74	0.85
7	A	1260	1252	15.99	2.70	0.37	0.54
8	A	1219	1211	45.91	3.69	0.37	0.54
9	A	1155	1147	2.19	6.28	0.72	0.84
10	A	1087	1081	0.93	1.37	0.70	0.83
11	A	1018	1012	2.70	1.38	0.50	0.67
12	A	892	887	7.82	4.62	0.18	0.31
13	A	830	825	21.62	1.24	0.75	0.86
14	A	652	648	20.18	8.80	0.25	0.39
15	A	555	552	11.24	16.76	0.12	0.21
16	A	375	373	7.76	1.76	0.69	0.82
17	A	235	234	1.32	1.45	0.22	0.35
18	A	91	91	0.47	0.98	0.65	0.79

Unscaled Zero Point Vibrational Energy (zpe) 12165.5 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 12091.3 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/aug-cc-pVDZ

A	B	C
0.29111	0.04837	0.04330

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.015	1.110	-0.386
C2	1.289	0.908	0.405
Br3	-1.369	-0.227	0.036
Cl4	2.192	-0.581	-0.086
H5	-0.427	2.089	-0.131
H6	0.188	1.044	-1.472
H7	1.969	1.760	0.217
H8	1.093	0.824	1.487

Atom - Atom Distances (Å)

	C1	C2	Br3	Cl4	H5	H6	H7	H8
C1		1.5132	1.9693	2.7725	1.1044	1.1019	2.1455	2.1797
C2	1.5132		2.9132	1.8092	2.1512	2.1803	1.1061	1.1029
Br3	1.9693	2.9132		3.5800	2.5060	2.5127	3.8881	3.0446
Cl4	2.7725	1.8092	3.5800		3.7403	2.9284	2.3710	2.3787
H5	1.1044	2.1512	2.5060	3.7403		1.8078	2.4429	2.5552
H6	1.1019	2.1803	2.5127	2.9284	1.8078		2.5561	3.1021
H7	2.1455	1.1061	3.8881	2.3710	2.4429	2.5561		1.8046
H8	2.1797	1.1029	3.0446	2.3787	2.5552	3.1021	1.8046

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	112.828	C1	C2	H7	109.003
C1	C2	H8	111.906	C2	C1	Br3	112.900
C2	C1	Cl4	36.972	C2	C1	H6	112.010
Br3	C1	H5	105.767	Br3	C1	H6	106.345
Cl4	C2	H7	106.329	Cl4	C2	H8	107.027
H5	C1	H6	110.043	H7	C2	H8	109.563

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.141
2	C	0.208
3	Br	0.205
4	Cl	-0.049
5	H	-0.153
6	H	-0.148
7	H	-0.106
8	H	-0.097

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

	x	y	z	Total
	0.364	2.632	0.102	2.659
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.229	2.713	0.464
y	2.713	-40.932	-0.102
z	0.464	-0.102	-43.682

Traceless
	x	y	z
x	-5.922	2.713	0.464
y	2.713	5.024	-0.102
z	0.464	-0.102	0.898

Polar
3z²-r²	1.796
x²-y²	-7.297
xy	2.713
xz	0.464
yz	-0.102

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

	x	y	z
x	11.185	0.170	-0.131
y	0.170	9.425	0.035
z	-0.131	0.035	7.878

<r²> (average value of r²) Å²

<r²>	225.738
(<r²>)^1/2	15.025

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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