Vibrational Frequencies calculated at B3LYP/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 |
3775 |
3649 |
70.32 |
|
|
|
2 |
A |
3749 |
3625 |
73.53 |
|
|
|
3 |
A |
3577 |
3459 |
3.29 |
|
|
|
4 |
A |
3496 |
3379 |
0.81 |
|
|
|
5 |
A |
3107 |
3004 |
22.29 |
|
|
|
6 |
A |
3033 |
2933 |
15.94 |
|
|
|
7 |
A |
2968 |
2870 |
59.19 |
|
|
|
8 |
A |
1793 |
1733 |
264.07 |
|
|
|
9 |
A |
1669 |
1614 |
33.41 |
|
|
|
10 |
A |
1508 |
1458 |
2.56 |
|
|
|
11 |
A |
1442 |
1394 |
46.97 |
|
|
|
12 |
A |
1396 |
1350 |
3.75 |
|
|
|
13 |
A |
1389 |
1343 |
13.48 |
|
|
|
14 |
A |
1369 |
1324 |
42.67 |
|
|
|
15 |
A |
1323 |
1279 |
7.72 |
|
|
|
16 |
A |
1244 |
1202 |
11.11 |
|
|
|
17 |
A |
1193 |
1154 |
15.07 |
|
|
|
18 |
A |
1170 |
1131 |
215.13 |
|
|
|
19 |
A |
1131 |
1093 |
45.74 |
|
|
|
20 |
A |
1085 |
1049 |
108.31 |
|
|
|
21 |
A |
1028 |
994 |
31.88 |
|
|
|
22 |
A |
992 |
959 |
1.98 |
|
|
|
23 |
A |
873 |
844 |
175.77 |
|
|
|
24 |
A |
813 |
786 |
33.05 |
|
|
|
25 |
A |
738 |
714 |
29.11 |
|
|
|
26 |
A |
638 |
616 |
94.74 |
|
|
|
27 |
A |
573 |
554 |
20.73 |
|
|
|
28 |
A |
559 |
540 |
183.17 |
|
|
|
29 |
A |
521 |
504 |
18.01 |
|
|
|
30 |
A |
434 |
419 |
7.19 |
|
|
|
31 |
A |
308 |
298 |
5.67 |
|
|
|
32 |
A |
293 |
283 |
7.77 |
|
|
|
33 |
A |
256 |
247 |
30.70 |
|
|
|
34 |
A |
220 |
212 |
8.14 |
|
|
|
35 |
A |
164 |
159 |
2.62 |
|
|
|
36 |
A |
31 |
30 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24927.6 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 24100.0 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.377 |
|
|
|
2 |
O |
-0.326 |
|
|
|
3 |
O |
-0.355 |
|
|
|
4 |
C |
-0.148 |
|
|
|
5 |
C |
0.030 |
|
|
|
6 |
O |
-0.396 |
|
|
|
7 |
N |
-0.432 |
|
|
|
8 |
H |
0.256 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.085 |
|
|
|
11 |
H |
0.122 |
|
|
|
12 |
H |
0.242 |
|
|
|
13 |
H |
0.204 |
|
|
|
14 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.307 |
0.434 |
0.691 |
3.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.809 |
-2.203 |
-1.127 |
y |
-2.203 |
-44.352 |
1.500 |
z |
-1.127 |
1.500 |
-39.881 |
|
Traceless |
| x | y | z |
x |
0.308 |
-2.203 |
-1.127 |
y |
-2.203 |
-3.507 |
1.500 |
z |
-1.127 |
1.500 |
3.199 |
|
Polar |
3z2-r2 | 6.399 |
x2-y2 | 2.543 |
xy | -2.203 |
xz | -1.127 |
yz | 1.500 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.280 |
0.139 |
-0.183 |
y |
0.139 |
7.980 |
-0.118 |
z |
-0.183 |
-0.118 |
5.988 |
<r2> (average value of r
2) Å
2
<r2> |
217.186 |
(<r2>)1/2 |
14.737 |