Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3601 |
3592 |
2.70 |
|
|
|
2 |
A |
3033 |
3025 |
93.82 |
|
|
|
3 |
A |
3014 |
3007 |
26.22 |
|
|
|
4 |
A |
2988 |
2980 |
14.70 |
|
|
|
5 |
A |
2981 |
2974 |
36.23 |
|
|
|
6 |
A |
2957 |
2949 |
23.20 |
|
|
|
7 |
A |
1485 |
1481 |
5.87 |
|
|
|
8 |
A |
1466 |
1462 |
6.55 |
|
|
|
9 |
A |
1410 |
1406 |
54.95 |
|
|
|
10 |
A |
1307 |
1304 |
5.50 |
|
|
|
11 |
A |
1222 |
1219 |
22.86 |
|
|
|
12 |
A |
1187 |
1184 |
0.71 |
|
|
|
13 |
A |
1074 |
1072 |
159.97 |
|
|
|
14 |
A |
1060 |
1057 |
6.94 |
|
|
|
15 |
A |
939 |
936 |
14.37 |
|
|
|
16 |
A |
869 |
867 |
0.05 |
|
|
|
17 |
A |
729 |
727 |
3.71 |
|
|
|
18 |
A |
596 |
595 |
3.50 |
|
|
|
19 |
A |
438 |
437 |
4.95 |
|
|
|
20 |
A |
166 |
165 |
1.71 |
|
|
|
21 |
A |
3012 |
3004 |
48.52 |
|
|
|
22 |
A |
2952 |
2945 |
54.66 |
|
|
|
23 |
A |
1450 |
1446 |
1.85 |
|
|
|
24 |
A |
1256 |
1253 |
0.30 |
|
|
|
25 |
A |
1219 |
1216 |
0.39 |
|
|
|
26 |
A |
1209 |
1206 |
0.10 |
|
|
|
27 |
A |
1150 |
1148 |
0.17 |
|
|
|
28 |
A |
1000 |
998 |
6.29 |
|
|
|
29 |
A |
906 |
904 |
10.81 |
|
|
|
30 |
A |
875 |
873 |
0.12 |
|
|
|
31 |
A |
769 |
767 |
0.75 |
|
|
|
32 |
A |
395 |
394 |
76.18 |
|
|
|
33 |
A |
312 |
312 |
45.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24511.9 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 24450.7 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.028 |
|
|
|
2 |
C |
-0.400 |
|
|
|
3 |
C |
-0.400 |
|
|
|
4 |
C |
-0.392 |
|
|
|
5 |
O |
-0.516 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.196 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.196 |
|
|
|
10 |
H |
0.177 |
|
|
|
11 |
H |
0.198 |
|
|
|
12 |
H |
0.195 |
|
|
|
13 |
H |
0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.351 |
-1.522 |
0.000 |
1.562 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.124 |
1.125 |
0.000 |
y |
1.125 |
-37.299 |
0.000 |
z |
0.000 |
0.000 |
-32.977 |
|
Traceless |
| x | y | z |
x |
7.014 |
1.125 |
0.000 |
y |
1.125 |
-6.748 |
0.000 |
z |
0.000 |
0.000 |
-0.265 |
|
Polar |
3z2-r2 | -0.531 |
x2-y2 | 9.175 |
xy | 1.125 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.203 |
-0.434 |
0.000 |
y |
-0.434 |
7.362 |
0.000 |
z |
0.000 |
0.000 |
7.260 |
<r2> (average value of r
2) Å
2
<r2> |
112.901 |
(<r2>)1/2 |
10.625 |