Vibrational Frequencies calculated at BLYP/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 |
A1 |
3059 |
3053 |
10.91 |
|
|
|
2 |
A1 |
3035 |
3029 |
21.41 |
|
|
|
3 |
A1 |
2938 |
2933 |
48.06 |
|
|
|
4 |
A1 |
1651 |
1648 |
21.57 |
|
|
|
5 |
A1 |
1442 |
1439 |
11.27 |
|
|
|
6 |
A1 |
1389 |
1386 |
2.31 |
|
|
|
7 |
A1 |
1354 |
1352 |
0.42 |
|
|
|
8 |
A1 |
1045 |
1043 |
2.48 |
|
|
|
9 |
A1 |
791 |
790 |
0.18 |
|
|
|
10 |
A1 |
375 |
374 |
0.26 |
|
|
|
11 |
A2 |
2975 |
2970 |
0.00 |
|
|
|
12 |
A2 |
1406 |
1403 |
0.00 |
|
|
|
13 |
A2 |
974 |
972 |
0.00 |
|
|
|
14 |
A2 |
670 |
669 |
0.00 |
|
|
|
15 |
A2 |
162 |
162 |
0.00 |
|
|
|
16 |
B1 |
2978 |
2972 |
46.98 |
|
|
|
17 |
B1 |
1425 |
1423 |
14.48 |
|
|
|
18 |
B1 |
1053 |
1051 |
0.27 |
|
|
|
19 |
B1 |
884 |
882 |
43.54 |
|
|
|
20 |
B1 |
431 |
430 |
8.01 |
|
|
|
21 |
B1 |
209 |
208 |
0.52 |
|
|
|
22 |
B2 |
3142 |
3136 |
22.13 |
|
|
|
23 |
B2 |
3034 |
3028 |
28.88 |
|
|
|
24 |
B2 |
2932 |
2927 |
21.71 |
|
|
|
25 |
B2 |
1420 |
1417 |
3.22 |
|
|
|
26 |
B2 |
1348 |
1345 |
7.83 |
|
|
|
27 |
B2 |
1249 |
1247 |
3.28 |
|
|
|
28 |
B2 |
953 |
951 |
0.61 |
|
|
|
29 |
B2 |
928 |
927 |
0.09 |
|
|
|
30 |
B2 |
432 |
431 |
1.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22842.3 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22798.9 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.436 |
|
|
|
2 |
C |
1.353 |
|
|
|
3 |
H |
-0.787 |
|
|
|
4 |
H |
-0.787 |
|
|
|
5 |
C |
0.799 |
|
|
|
6 |
C |
0.799 |
|
|
|
7 |
H |
-0.453 |
|
|
|
8 |
H |
-0.227 |
|
|
|
9 |
H |
-0.227 |
|
|
|
10 |
H |
-0.453 |
|
|
|
11 |
H |
-0.227 |
|
|
|
12 |
H |
-0.227 |
|
|
|
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 |
-0.571 |
0.571 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.807 |
0.000 |
0.000 |
y |
0.000 |
-26.571 |
0.000 |
z |
0.000 |
0.000 |
-27.231 |
|
Traceless |
| x | y | z |
x |
-1.906 |
0.000 |
0.000 |
y |
0.000 |
1.448 |
0.000 |
z |
0.000 |
0.000 |
0.458 |
|
Polar |
3z2-r2 | 0.917 |
x2-y2 | -2.236 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.549 |
0.000 |
0.000 |
y |
0.000 |
8.468 |
0.000 |
z |
0.000 |
0.000 |
10.134 |
<r2> (average value of r
2) Å
2
<r2> |
92.953 |
(<r2>)1/2 |
9.641 |