Jump to
S1C2
Energy calculated at B2PLYP/STO-3G
| hartrees |
Energy at 0K | -3078.244740 |
Energy at 298.15K | |
HF Energy | -3078.200985 |
Nuclear repulsion energy | 284.653061 |
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 B2PLYP/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 |
3389 |
0.99 |
10.52 |
0.15 |
0.26 |
2 |
A' |
3382 |
3382 |
0.09 |
59.36 |
0.12 |
0.22 |
3 |
A' |
1667 |
1667 |
1.80 |
7.38 |
0.75 |
0.86 |
4 |
A' |
1648 |
1648 |
0.44 |
16.75 |
0.75 |
0.86 |
5 |
A' |
1457 |
1457 |
0.31 |
12.69 |
0.29 |
0.45 |
6 |
A' |
1352 |
1352 |
37.11 |
0.02 |
0.73 |
0.84 |
7 |
A' |
1121 |
1121 |
0.81 |
10.42 |
0.75 |
0.86 |
8 |
A' |
868 |
868 |
18.16 |
27.52 |
0.31 |
0.47 |
9 |
A' |
788 |
788 |
23.39 |
5.35 |
0.37 |
0.54 |
10 |
A' |
260 |
260 |
0.73 |
4.54 |
0.40 |
0.57 |
11 |
A' |
196 |
196 |
7.27 |
0.03 |
0.54 |
0.70 |
12 |
A" |
3514 |
3514 |
0.02 |
6.75 |
0.75 |
0.86 |
13 |
A" |
3497 |
3497 |
0.03 |
47.44 |
0.75 |
0.86 |
14 |
A" |
1402 |
1402 |
0.02 |
17.99 |
0.75 |
0.86 |
15 |
A" |
1232 |
1232 |
0.72 |
0.09 |
0.75 |
0.86 |
16 |
A" |
1050 |
1050 |
0.07 |
9.03 |
0.75 |
0.86 |
17 |
A" |
809 |
809 |
2.07 |
0.02 |
0.75 |
0.86 |
18 |
A" |
98 |
98 |
6.05 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13864.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13864.5 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.
Geometric Data calculated at B2PLYP/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.630 |
0.000 |
C2 |
1.237 |
-0.316 |
0.000 |
Br3 |
-1.641 |
-0.400 |
0.000 |
Cl4 |
2.791 |
0.674 |
0.000 |
H5 |
0.022 |
1.275 |
0.895 |
H6 |
0.022 |
1.275 |
-0.895 |
H7 |
1.257 |
-0.954 |
0.902 |
H8 |
1.257 |
-0.954 |
-0.902 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5572 | 1.9372 | 2.7918 | 1.1039 | 1.1039 | 2.2138 | 2.2138 |
C2 | 1.5572 | | 2.8798 | 1.8424 | 2.1926 | 2.1926 | 1.1051 | 1.1051 | Br3 | 1.9372 | 2.8798 | | 4.5608 | 2.5244 | 2.5244 | 3.0856 | 3.0856 | Cl4 | 2.7918 | 1.8424 | 4.5608 | | 2.9716 | 2.9716 | 2.4120 | 2.4120 | H5 | 1.1039 | 2.1926 | 2.5244 | 2.9716 | | 1.7909 | 2.5476 | 3.1179 | H6 | 1.1039 | 2.1926 | 2.5244 | 2.9716 | 1.7909 | | 3.1179 | 2.5476 | H7 | 2.2138 | 1.1051 | 3.0856 | 2.4120 | 2.5476 | 3.1179 | | 1.8042 | H8 | 2.2138 | 1.1051 | 3.0856 | 2.4120 | 3.1179 | 2.5476 | 1.8042 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
110.133 |
|
C1 |
C2 |
H7 |
111.382 |
C1 |
C2 |
H8 |
111.382 |
|
C2 |
C1 |
Br3 |
110.533 |
C2 |
C1 |
Cl4 |
38.287 |
|
C2 |
C1 |
H6 |
109.792 |
Br3 |
C1 |
H5 |
109.130 |
|
Br3 |
C1 |
H6 |
109.130 |
Cl4 |
C2 |
H7 |
107.166 |
|
Cl4 |
C2 |
H8 |
107.166 |
H5 |
C1 |
H6 |
108.424 |
|
H7 |
C2 |
H8 |
109.435 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.163 |
|
|
|
2 |
C |
-0.080 |
|
|
|
3 |
Br |
-0.007 |
|
|
|
4 |
Cl |
-0.160 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.106 |
|
|
|
8 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.834 |
-0.401 |
0.000 |
0.925 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.077 |
-2.858 |
-0.006 |
y |
-2.858 |
-40.041 |
-0.002 |
z |
-0.006 |
-0.002 |
-39.875 |
|
Traceless |
| x | y | z |
x |
-9.118 |
-2.858 |
-0.006 |
y |
-2.858 |
4.435 |
-0.002 |
z |
-0.006 |
-0.002 |
4.684 |
|
Polar |
3z2-r2 | 9.368 |
x2-y2 | -9.035 |
xy | -2.858 |
xz | -0.006 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.166 |
1.650 |
0.000 |
y |
1.650 |
2.574 |
0.000 |
z |
0.000 |
0.000 |
1.681 |
<r2> (average value of r
2) Å
2
<r2> |
290.534 |
(<r2>)1/2 |
17.045 |
Jump to
S1C1
Energy calculated at B2PLYP/STO-3G
| hartrees |
Energy at 0K | -3078.242821 |
Energy at 298.15K | |
HF Energy | -3078.198908 |
Nuclear repulsion energy | 301.553015 |
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 B2PLYP/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 |
3503 |
3503 |
0.31 |
29.05 |
0.74 |
0.85 |
2 |
A |
3485 |
3485 |
0.09 |
41.57 |
0.75 |
0.85 |
3 |
A |
3379 |
3379 |
0.09 |
53.30 |
0.11 |
0.20 |
4 |
A |
3369 |
3369 |
0.14 |
42.24 |
0.17 |
0.29 |
5 |
A |
1654 |
1654 |
1.02 |
11.42 |
0.75 |
0.85 |
6 |
A |
1636 |
1636 |
1.64 |
17.48 |
0.75 |
0.86 |
7 |
A |
1459 |
1459 |
12.85 |
6.01 |
0.52 |
0.69 |
8 |
A |
1438 |
1438 |
47.35 |
0.75 |
0.67 |
0.80 |
9 |
A |
1314 |
1314 |
0.24 |
17.30 |
0.75 |
0.86 |
10 |
A |
1246 |
1246 |
0.78 |
7.15 |
0.75 |
0.86 |
11 |
A |
1116 |
1116 |
1.99 |
4.63 |
0.75 |
0.86 |
12 |
A |
1022 |
1022 |
4.88 |
5.93 |
0.53 |
0.69 |
13 |
A |
950 |
950 |
9.33 |
2.20 |
0.63 |
0.77 |
14 |
A |
775 |
775 |
9.70 |
11.04 |
0.45 |
0.62 |
15 |
A |
693 |
693 |
4.53 |
12.78 |
0.20 |
0.34 |
16 |
A |
399 |
399 |
6.04 |
2.64 |
0.75 |
0.86 |
17 |
A |
232 |
232 |
0.92 |
1.02 |
0.46 |
0.63 |
18 |
A |
87 |
87 |
1.11 |
1.32 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 13877.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13877.5 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.
Geometric Data calculated at B2PLYP/STO-3G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.040 |
1.116 |
-0.384 |
C2 |
1.297 |
0.944 |
0.398 |
Br3 |
-1.357 |
-0.234 |
0.038 |
Cl4 |
2.186 |
-0.591 |
-0.087 |
H5 |
-0.454 |
2.109 |
-0.130 |
H6 |
0.163 |
1.095 |
-1.469 |
H7 |
1.974 |
1.790 |
0.177 |
H8 |
1.123 |
0.889 |
1.488 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5588 | 1.9329 | 2.8205 | 1.1057 | 1.1040 | 2.1971 | 2.2158 |
C2 | 1.5588 | | 2.9266 | 1.8387 | 2.1686 | 2.1902 | 1.1061 | 1.1052 | Br3 | 1.9329 | 2.9266 | | 3.5633 | 2.5167 | 2.5199 | 3.9010 | 3.0849 | Cl4 | 2.8205 | 1.8387 | 3.5633 | | 3.7762 | 2.9743 | 2.4053 | 2.4085 | H5 | 1.1057 | 2.1686 | 2.5167 | 3.7762 | | 1.7896 | 2.4683 | 2.5677 | H6 | 1.1040 | 2.1902 | 2.5199 | 2.9743 | 1.7896 | | 2.5448 | 3.1162 | H7 | 2.1971 | 1.1061 | 3.9010 | 2.4053 | 2.4683 | 2.5448 | | 1.8042 | H8 | 2.2158 | 1.1052 | 3.0849 | 2.4085 | 2.5677 | 3.1162 | 1.8042 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
111.970 |
|
C1 |
C2 |
H7 |
109.909 |
C1 |
C2 |
H8 |
111.421 |
|
C2 |
C1 |
Br3 |
113.462 |
C2 |
C1 |
Cl4 |
37.198 |
|
C2 |
C1 |
H6 |
109.490 |
Br3 |
C1 |
H5 |
108.769 |
|
Br3 |
C1 |
H6 |
109.077 |
Cl4 |
C2 |
H7 |
106.880 |
|
Cl4 |
C2 |
H8 |
107.148 |
H5 |
C1 |
H6 |
108.164 |
|
H7 |
C2 |
H8 |
109.359 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.165 |
|
|
|
2 |
C |
-0.081 |
|
|
|
3 |
Br |
-0.002 |
|
|
|
4 |
Cl |
-0.156 |
|
|
|
5 |
H |
0.094 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.104 |
|
|
|
8 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.255 |
2.752 |
0.225 |
2.773 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.782 |
2.889 |
0.714 |
y |
2.889 |
-38.168 |
-0.008 |
z |
0.714 |
-0.008 |
-39.617 |
|
Traceless |
| x | y | z |
x |
-5.890 |
2.889 |
0.714 |
y |
2.889 |
4.032 |
-0.008 |
z |
0.714 |
-0.008 |
1.858 |
|
Polar |
3z2-r2 | 3.716 |
x2-y2 | -6.614 |
xy | 2.889 |
xz | 0.714 |
yz | -0.008 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.541 |
0.234 |
-0.422 |
y |
0.234 |
3.606 |
0.042 |
z |
-0.422 |
0.042 |
1.839 |
<r2> (average value of r
2) Å
2
<r2> |
223.477 |
(<r2>)1/2 |
14.949 |