Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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' |
3249 |
3127 |
7.98 |
|
|
|
2 |
A' |
3184 |
3066 |
6.10 |
|
|
|
3 |
A' |
3166 |
3048 |
6.73 |
|
|
|
4 |
A' |
3156 |
3038 |
7.11 |
|
|
|
5 |
A' |
3138 |
3021 |
5.59 |
|
|
|
6 |
A' |
2902 |
2794 |
95.50 |
|
|
|
7 |
A' |
1760 |
1694 |
424.48 |
|
|
|
8 |
A' |
1697 |
1634 |
69.89 |
|
|
|
9 |
A' |
1651 |
1589 |
31.51 |
|
|
|
10 |
A' |
1460 |
1406 |
4.14 |
|
|
|
11 |
A' |
1414 |
1362 |
0.05 |
|
|
|
12 |
A' |
1327 |
1277 |
1.53 |
|
|
|
13 |
A' |
1319 |
1269 |
1.95 |
|
|
|
14 |
A' |
1269 |
1221 |
1.93 |
|
|
|
15 |
A' |
1199 |
1154 |
37.30 |
|
|
|
16 |
A' |
1130 |
1088 |
112.03 |
|
|
|
17 |
A' |
968 |
932 |
5.61 |
|
|
|
18 |
A' |
603 |
580 |
16.68 |
|
|
|
19 |
A' |
432 |
416 |
0.73 |
|
|
|
20 |
A' |
386 |
372 |
4.31 |
|
|
|
21 |
A' |
152 |
146 |
6.61 |
|
|
|
22 |
A" |
1048 |
1009 |
51.29 |
|
|
|
23 |
A" |
1018 |
980 |
3.92 |
|
|
|
24 |
A" |
986 |
949 |
15.75 |
|
|
|
25 |
A" |
958 |
922 |
30.82 |
|
|
|
26 |
A" |
881 |
848 |
9.66 |
|
|
|
27 |
A" |
652 |
628 |
3.27 |
|
|
|
28 |
A" |
283 |
272 |
7.97 |
|
|
|
29 |
A" |
215 |
207 |
1.79 |
|
|
|
30 |
A" |
98 |
94 |
3.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20848.7 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20071.0 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.030 |
|
|
|
2 |
O |
-0.405 |
|
|
|
3 |
C |
-0.021 |
|
|
|
4 |
C |
-0.084 |
|
|
|
5 |
C |
0.022 |
|
|
|
6 |
C |
-0.352 |
|
|
|
7 |
H |
0.105 |
|
|
|
8 |
H |
0.146 |
|
|
|
9 |
H |
0.133 |
|
|
|
10 |
H |
0.135 |
|
|
|
11 |
H |
0.143 |
|
|
|
12 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.033 |
4.296 |
0.000 |
4.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.278 |
-3.448 |
0.000 |
y |
-3.448 |
-44.607 |
0.000 |
z |
0.000 |
0.000 |
-38.751 |
|
Traceless |
| x | y | z |
x |
8.401 |
-3.448 |
0.000 |
y |
-3.448 |
-8.593 |
0.000 |
z |
0.000 |
0.000 |
0.192 |
|
Polar |
3z2-r2 | 0.384 |
x2-y2 | 11.329 |
xy | -3.448 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.124 |
3.208 |
0.000 |
y |
3.208 |
19.131 |
0.000 |
z |
0.000 |
0.000 |
5.547 |
<r2> (average value of r
2) Å
2
<r2> |
244.014 |
(<r2>)1/2 |
15.621 |