Jump to
S1C2
Energy calculated at B3LYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -5222.382725 |
Energy at 298.15K | -5222.392880 |
HF Energy | -5222.382725 |
Nuclear repulsion energy | 418.478444 |
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 B3LYP/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 |
Ag |
3104 |
2995 |
0.00 |
|
|
|
2 |
Ag |
1484 |
1432 |
0.00 |
|
|
|
3 |
Ag |
1285 |
1240 |
0.00 |
|
|
|
4 |
Ag |
1060 |
1023 |
0.00 |
|
|
|
5 |
Ag |
672 |
649 |
0.00 |
|
|
|
6 |
Ag |
191 |
185 |
0.00 |
|
|
|
7 |
Au |
3184 |
3073 |
0.83 |
|
|
|
8 |
Au |
1103 |
1065 |
2.53 |
|
|
|
9 |
Au |
760 |
733 |
3.24 |
|
|
|
10 |
Au |
104 |
100 |
4.13 |
|
|
|
11 |
Bg |
3161 |
3050 |
0.00 |
|
|
|
12 |
Bg |
1287 |
1242 |
0.00 |
|
|
|
13 |
Bg |
950 |
917 |
0.00 |
|
|
|
14 |
Bu |
3112 |
3003 |
6.87 |
|
|
|
15 |
Bu |
1483 |
1431 |
4.85 |
|
|
|
16 |
Bu |
1212 |
1169 |
51.59 |
|
|
|
17 |
Bu |
601 |
580 |
67.07 |
|
|
|
18 |
Bu |
183 |
177 |
6.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12467.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12030.9 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.
Geometric Data calculated at B3LYP/6-31G(2df,p)
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.492 |
0.574 |
0.000 |
C2 |
-0.492 |
-0.574 |
0.000 |
Br3 |
-0.492 |
2.257 |
0.000 |
Br4 |
0.492 |
-2.257 |
0.000 |
H5 |
1.120 |
0.571 |
0.890 |
H6 |
1.120 |
0.571 |
-0.890 |
H7 |
-1.120 |
-0.571 |
0.890 |
H8 |
-1.120 |
-0.571 |
-0.890 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5122 | 1.9489 | 2.8312 | 1.0889 | 1.0889 | 2.1678 | 2.1678 |
C2 | 1.5122 | | 2.8312 | 1.9489 | 2.1678 | 2.1678 | 1.0889 | 1.0889 | Br3 | 1.9489 | 2.8312 | | 4.6196 | 2.4961 | 2.4961 | 3.0300 | 3.0300 | Br4 | 2.8312 | 1.9489 | 4.6196 | | 3.0300 | 3.0300 | 2.4961 | 2.4961 | H5 | 1.0889 | 2.1678 | 2.4961 | 3.0300 | | 1.7791 | 2.5135 | 3.0794 | H6 | 1.0889 | 2.1678 | 2.4961 | 3.0300 | 1.7791 | | 3.0794 | 2.5135 | H7 | 2.1678 | 1.0889 | 3.0300 | 2.4961 | 2.5135 | 3.0794 | | 1.7791 | H8 | 2.1678 | 1.0889 | 3.0300 | 2.4961 | 3.0794 | 2.5135 | 1.7791 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
109.124 |
|
C1 |
C2 |
H7 |
111.873 |
C1 |
C2 |
H8 |
111.873 |
|
C2 |
C1 |
Br3 |
109.124 |
C2 |
C1 |
H5 |
111.873 |
|
C2 |
C1 |
H6 |
111.873 |
Br3 |
C1 |
H5 |
107.088 |
|
Br3 |
C1 |
H6 |
107.088 |
Br4 |
C2 |
H7 |
107.088 |
|
Br4 |
C2 |
H8 |
107.088 |
H5 |
C1 |
H6 |
109.565 |
|
H7 |
C2 |
H8 |
109.565 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.302 |
|
|
|
2 |
C |
-0.302 |
|
|
|
3 |
Br |
-0.034 |
|
|
|
4 |
Br |
-0.034 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.118 |
1.332 |
0.000 |
y |
1.332 |
-55.039 |
0.000 |
z |
0.000 |
0.000 |
-48.737 |
|
Traceless |
| x | y | z |
x |
3.769 |
1.332 |
0.000 |
y |
1.332 |
-6.611 |
0.000 |
z |
0.000 |
0.000 |
2.842 |
|
Polar |
3z2-r2 | 5.684 |
x2-y2 | 6.921 |
xy | 1.332 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.915 |
-1.670 |
0.000 |
y |
-1.670 |
13.181 |
0.000 |
z |
0.000 |
0.000 |
7.098 |
<r2> (average value of r
2) Å
2
<r2> |
421.432 |
(<r2>)1/2 |
20.529 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G(2df,p)
| hartrees |
Energy at 0K | -5222.379885 |
Energy at 298.15K | |
HF Energy | -5222.379885 |
Nuclear repulsion energy | 454.709372 |
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 B3LYP/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 |
3144 |
3034 |
0.17 |
85.07 |
0.75 |
0.86 |
2 |
A |
3085 |
2977 |
15.29 |
192.26 |
0.02 |
0.04 |
3 |
A |
1465 |
1414 |
0.15 |
4.89 |
0.70 |
0.83 |
4 |
A |
1307 |
1261 |
18.98 |
3.31 |
0.38 |
0.56 |
5 |
A |
1187 |
1146 |
1.68 |
10.36 |
0.75 |
0.85 |
6 |
A |
1029 |
993 |
0.98 |
2.14 |
0.72 |
0.84 |
7 |
A |
916 |
884 |
6.47 |
4.61 |
0.37 |
0.54 |
8 |
A |
568 |
548 |
7.82 |
18.14 |
0.06 |
0.12 |
9 |
A |
227 |
219 |
1.08 |
0.98 |
0.21 |
0.35 |
10 |
A |
80 |
77 |
0.22 |
0.76 |
0.65 |
0.79 |
11 |
B |
3158 |
3047 |
1.93 |
25.41 |
0.75 |
0.86 |
12 |
B |
3077 |
2969 |
1.89 |
46.60 |
0.75 |
0.86 |
13 |
B |
1461 |
1410 |
9.16 |
14.21 |
0.75 |
0.86 |
14 |
B |
1278 |
1233 |
57.53 |
0.99 |
0.75 |
0.86 |
15 |
B |
1122 |
1083 |
1.30 |
3.22 |
0.75 |
0.86 |
16 |
B |
851 |
821 |
15.03 |
0.64 |
0.75 |
0.86 |
17 |
B |
601 |
580 |
12.62 |
7.41 |
0.75 |
0.86 |
18 |
B |
358 |
346 |
6.09 |
1.97 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12456.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12020.3 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.
Geometric Data calculated at B3LYP/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.307 |
0.692 |
1.190 |
C2 |
-0.307 |
-0.692 |
1.190 |
Br3 |
-0.307 |
1.777 |
-0.296 |
Br4 |
0.307 |
-1.777 |
-0.296 |
H5 |
0.016 |
1.222 |
2.100 |
H6 |
1.394 |
0.650 |
1.127 |
H7 |
-0.016 |
-1.222 |
2.100 |
H8 |
-1.394 |
-0.650 |
1.127 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Br3 |
Br4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5138 | 1.9399 | 2.8817 | 1.0921 | 1.0894 | 2.1433 | 2.1672 |
C2 | 1.5138 | | 2.8817 | 1.9399 | 2.1433 | 2.1672 | 1.0921 | 1.0894 | Br3 | 1.9399 | 2.8817 | | 3.6061 | 2.4810 | 2.4869 | 3.8493 | 3.0162 | Br4 | 2.8817 | 1.9399 | 3.6061 | | 3.8493 | 3.0162 | 2.4810 | 2.4869 | H5 | 1.0921 | 2.1433 | 2.4810 | 3.8493 | | 1.7805 | 2.4434 | 2.5376 | H6 | 1.0894 | 2.1672 | 2.4869 | 3.0162 | 1.7805 | | 2.5376 | 3.0756 | H7 | 2.1433 | 1.0921 | 3.8493 | 2.4810 | 2.4434 | 2.5376 | | 1.7805 | H8 | 2.1672 | 1.0894 | 3.0162 | 2.4869 | 2.5376 | 3.0756 | 1.7805 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Br4 |
112.524 |
|
C1 |
C2 |
H7 |
109.611 |
C1 |
C2 |
H8 |
111.681 |
|
C2 |
C1 |
Br3 |
112.524 |
C2 |
C1 |
H5 |
109.611 |
|
C2 |
C1 |
H6 |
111.681 |
Br3 |
C1 |
H5 |
106.446 |
|
Br3 |
C1 |
H6 |
106.987 |
Br4 |
C2 |
H7 |
106.446 |
|
Br4 |
C2 |
H8 |
106.987 |
H5 |
C1 |
H6 |
109.407 |
|
H7 |
C2 |
H8 |
109.407 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.309 |
|
|
|
2 |
C |
-0.309 |
|
|
|
3 |
Br |
-0.016 |
|
|
|
4 |
Br |
-0.016 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.167 |
|
|
|
7 |
H |
0.158 |
|
|
|
8 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.532 |
2.532 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.505 |
0.934 |
0.000 |
y |
0.934 |
-53.090 |
0.000 |
z |
0.000 |
0.000 |
-44.497 |
|
Traceless |
| x | y | z |
x |
0.289 |
0.934 |
0.000 |
y |
0.934 |
-6.589 |
0.000 |
z |
0.000 |
0.000 |
6.300 |
|
Polar |
3z2-r2 | 12.601 |
x2-y2 | 4.585 |
xy | 0.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.335 |
-0.683 |
0.000 |
y |
-0.683 |
10.428 |
0.000 |
z |
0.000 |
0.000 |
9.004 |
<r2> (average value of r
2) Å
2
<r2> |
307.083 |
(<r2>)1/2 |
17.524 |