Vibrational Frequencies calculated at B1B95/6-311G**
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' |
3161 |
3035 |
30.93 |
|
|
|
2 |
A' |
3135 |
3010 |
27.54 |
|
|
|
3 |
A' |
3124 |
2999 |
26.63 |
|
|
|
4 |
A' |
3071 |
2948 |
19.27 |
|
|
|
5 |
A' |
2986 |
2867 |
113.50 |
|
|
|
6 |
A' |
2931 |
2814 |
87.83 |
|
|
|
7 |
A' |
1505 |
1445 |
6.17 |
|
|
|
8 |
A' |
1494 |
1434 |
1.17 |
|
|
|
9 |
A' |
1463 |
1405 |
7.17 |
|
|
|
10 |
A' |
1414 |
1358 |
16.01 |
|
|
|
11 |
A' |
1328 |
1275 |
7.02 |
|
|
|
12 |
A' |
1221 |
1172 |
144.30 |
|
|
|
13 |
A' |
1194 |
1146 |
55.69 |
|
|
|
14 |
A' |
1116 |
1072 |
9.76 |
|
|
|
15 |
A' |
1020 |
980 |
42.77 |
|
|
|
16 |
A' |
935 |
898 |
11.71 |
|
|
|
17 |
A' |
861 |
827 |
11.02 |
|
|
|
18 |
A' |
648 |
622 |
5.97 |
|
|
|
19 |
A' |
481 |
462 |
0.29 |
|
|
|
20 |
A' |
429 |
412 |
9.79 |
|
|
|
21 |
A' |
268 |
257 |
1.82 |
|
|
|
22 |
A" |
3132 |
3007 |
44.21 |
|
|
|
23 |
A" |
2980 |
2861 |
18.74 |
|
|
|
24 |
A" |
1493 |
1433 |
8.93 |
|
|
|
25 |
A" |
1447 |
1389 |
10.22 |
|
|
|
26 |
A" |
1391 |
1335 |
1.88 |
|
|
|
27 |
A" |
1371 |
1316 |
0.30 |
|
|
|
28 |
A" |
1344 |
1291 |
1.72 |
|
|
|
29 |
A" |
1264 |
1214 |
33.62 |
|
|
|
30 |
A" |
1236 |
1187 |
0.01 |
|
|
|
31 |
A" |
1102 |
1058 |
65.43 |
|
|
|
32 |
A" |
1049 |
1007 |
69.27 |
|
|
|
33 |
A" |
936 |
899 |
18.63 |
|
|
|
34 |
A" |
900 |
864 |
0.62 |
|
|
|
35 |
A" |
459 |
441 |
6.79 |
|
|
|
36 |
A" |
269 |
258 |
1.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27080.4 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 25999.9 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
O |
-0.343 |
|
|
|
3 |
O |
-0.343 |
|
|
|
4 |
C |
-0.097 |
|
|
|
5 |
C |
-0.097 |
|
|
|
6 |
C |
-0.253 |
|
|
|
7 |
H |
0.134 |
|
|
|
8 |
H |
0.101 |
|
|
|
9 |
H |
0.137 |
|
|
|
10 |
H |
0.118 |
|
|
|
11 |
H |
0.137 |
|
|
|
12 |
H |
0.118 |
|
|
|
13 |
H |
0.148 |
|
|
|
14 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.700 |
1.904 |
0.000 |
2.028 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.874 |
1.724 |
0.000 |
y |
1.724 |
-34.863 |
0.000 |
z |
0.000 |
0.000 |
-38.719 |
|
Traceless |
| x | y | z |
x |
0.917 |
1.724 |
0.000 |
y |
1.724 |
2.434 |
0.000 |
z |
0.000 |
0.000 |
-3.351 |
|
Polar |
3z2-r2 | -6.701 |
x2-y2 | -1.011 |
xy | 1.724 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.934 |
0.478 |
0.000 |
y |
0.478 |
7.764 |
0.000 |
z |
0.000 |
0.000 |
7.335 |
<r2> (average value of r
2) Å
2
<r2> |
137.520 |
(<r2>)1/2 |
11.727 |