Vibrational Frequencies calculated at BLYP/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 |
3146 |
3151 |
8.35 |
|
|
|
2 |
A1 |
3087 |
3092 |
16.76 |
|
|
|
3 |
A1 |
2922 |
2926 |
40.63 |
|
|
|
4 |
A1 |
1440 |
1443 |
0.10 |
|
|
|
5 |
A1 |
1411 |
1413 |
5.49 |
|
|
|
6 |
A1 |
1224 |
1226 |
0.13 |
|
|
|
7 |
A1 |
1061 |
1063 |
3.33 |
|
|
|
8 |
A1 |
1002 |
1003 |
0.05 |
|
|
|
9 |
A1 |
882 |
884 |
3.93 |
|
|
|
10 |
A1 |
786 |
787 |
0.26 |
|
|
|
11 |
A2 |
2917 |
2922 |
0.00 |
|
|
|
12 |
A2 |
1171 |
1173 |
0.00 |
|
|
|
13 |
A2 |
949 |
950 |
0.00 |
|
|
|
14 |
A2 |
588 |
589 |
0.00 |
|
|
|
15 |
A2 |
116 |
116 |
0.00 |
|
|
|
16 |
B1 |
2938 |
2943 |
53.54 |
|
|
|
17 |
B1 |
1092 |
1094 |
1.80 |
|
|
|
18 |
B1 |
925 |
926 |
3.01 |
|
|
|
19 |
B1 |
770 |
772 |
0.94 |
|
|
|
20 |
B1 |
585 |
586 |
39.30 |
|
|
|
21 |
B1 |
412 |
413 |
7.39 |
|
|
|
22 |
B2 |
3136 |
3141 |
12.52 |
|
|
|
23 |
B2 |
2907 |
2911 |
40.97 |
|
|
|
24 |
B2 |
1412 |
1414 |
0.01 |
|
|
|
25 |
B2 |
1379 |
1381 |
1.70 |
|
|
|
26 |
B2 |
1262 |
1264 |
3.28 |
|
|
|
27 |
B2 |
1248 |
1250 |
2.83 |
|
|
|
28 |
B2 |
1042 |
1044 |
1.70 |
|
|
|
29 |
B2 |
886 |
887 |
13.93 |
|
|
|
30 |
B2 |
702 |
703 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21699.0 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 21733.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.110 |
|
|
|
2 |
C |
-0.026 |
|
|
|
3 |
C |
-0.026 |
|
|
|
4 |
C |
0.034 |
|
|
|
5 |
C |
0.034 |
|
|
|
6 |
H |
-0.055 |
|
|
|
7 |
H |
-0.048 |
|
|
|
8 |
H |
-0.048 |
|
|
|
9 |
H |
0.006 |
|
|
|
10 |
H |
0.006 |
|
|
|
11 |
H |
0.006 |
|
|
|
12 |
H |
0.006 |
|
|
|
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 |
-0.399 |
0.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.598 |
0.000 |
0.000 |
y |
0.000 |
-29.522 |
0.000 |
z |
0.000 |
0.000 |
-30.538 |
|
Traceless |
| x | y | z |
x |
-2.568 |
0.000 |
0.000 |
y |
0.000 |
2.046 |
0.000 |
z |
0.000 |
0.000 |
0.522 |
|
Polar |
3z2-r2 | 1.044 |
x2-y2 | -3.076 |
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 |
4.988 |
0.000 |
0.000 |
y |
0.000 |
9.877 |
0.000 |
z |
0.000 |
0.000 |
8.711 |
<r2> (average value of r
2) Å
2
<r2> |
101.488 |
(<r2>)1/2 |
10.074 |