Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3245 |
3119 |
5.39 |
|
|
|
2 |
A' |
3236 |
3111 |
4.78 |
|
|
|
3 |
A' |
3225 |
3100 |
5.00 |
|
|
|
4 |
A' |
3217 |
3092 |
5.07 |
|
|
|
5 |
A' |
3205 |
3081 |
0.38 |
|
|
|
6 |
A' |
1635 |
1572 |
7.48 |
|
|
|
7 |
A' |
1627 |
1564 |
8.76 |
|
|
|
8 |
A' |
1528 |
1468 |
6.65 |
|
|
|
9 |
A' |
1512 |
1453 |
15.69 |
|
|
|
10 |
A' |
1377 |
1324 |
4.00 |
|
|
|
11 |
A' |
1364 |
1311 |
12.51 |
|
|
|
12 |
A' |
1335 |
1283 |
64.99 |
|
|
|
13 |
A' |
1228 |
1181 |
0.46 |
|
|
|
14 |
A' |
1225 |
1178 |
0.93 |
|
|
|
15 |
A' |
1120 |
1077 |
115.46 |
|
|
|
16 |
A' |
1110 |
1067 |
26.11 |
|
|
|
17 |
A' |
1050 |
1009 |
11.05 |
|
|
|
18 |
A' |
1035 |
994 |
0.45 |
|
|
|
19 |
A' |
810 |
778 |
36.41 |
|
|
|
20 |
A' |
677 |
651 |
12.58 |
|
|
|
21 |
A' |
647 |
622 |
0.04 |
|
|
|
22 |
A' |
453 |
435 |
0.53 |
|
|
|
23 |
A' |
259 |
249 |
2.70 |
|
|
|
24 |
A" |
1073 |
1032 |
2.54 |
|
|
|
25 |
A" |
1049 |
1009 |
0.01 |
|
|
|
26 |
A" |
1005 |
966 |
7.57 |
|
|
|
27 |
A" |
898 |
863 |
0.01 |
|
|
|
28 |
A" |
812 |
780 |
49.52 |
|
|
|
29 |
A" |
731 |
702 |
58.55 |
|
|
|
30 |
A" |
495 |
476 |
4.30 |
|
|
|
31 |
A" |
434 |
417 |
0.02 |
|
|
|
32 |
A" |
258 |
248 |
0.07 |
|
|
|
33 |
A" |
136 |
130 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21504.3 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 20670.0 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.153 |
|
|
|
2 |
C |
-0.175 |
|
|
|
3 |
C |
-0.222 |
|
|
|
4 |
C |
-0.197 |
|
|
|
5 |
C |
-0.222 |
|
|
|
6 |
C |
-0.168 |
|
|
|
7 |
N |
-0.097 |
|
|
|
8 |
O |
-0.269 |
|
|
|
9 |
H |
0.250 |
|
|
|
10 |
H |
0.234 |
|
|
|
11 |
H |
0.234 |
|
|
|
12 |
H |
0.233 |
|
|
|
13 |
H |
0.248 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.344 |
-3.552 |
0.000 |
3.798 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.015 |
2.687 |
0.000 |
y |
2.687 |
-47.321 |
0.000 |
z |
0.000 |
0.000 |
-48.206 |
|
Traceless |
| x | y | z |
x |
6.749 |
2.687 |
0.000 |
y |
2.687 |
-2.711 |
0.000 |
z |
0.000 |
0.000 |
-4.038 |
|
Polar |
3z2-r2 | -8.075 |
x2-y2 | 6.307 |
xy | 2.687 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.581 |
-1.794 |
0.000 |
y |
-1.794 |
13.549 |
0.000 |
z |
0.000 |
0.000 |
2.756 |
<r2> (average value of r
2) Å
2
<r2> |
250.135 |
(<r2>)1/2 |
15.816 |