Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
3873 |
3712 |
27.56 |
|
|
|
2 |
A |
3766 |
3610 |
138.51 |
|
|
|
3 |
A |
3111 |
2982 |
30.92 |
|
|
|
4 |
A |
3085 |
2956 |
56.04 |
|
|
|
5 |
A |
3057 |
2930 |
32.22 |
|
|
|
6 |
A |
3036 |
2909 |
46.83 |
|
|
|
7 |
A |
2996 |
2871 |
63.05 |
|
|
|
8 |
A |
2952 |
2829 |
82.22 |
|
|
|
9 |
A |
1533 |
1469 |
2.87 |
|
|
|
10 |
A |
1520 |
1457 |
1.37 |
|
|
|
11 |
A |
1478 |
1416 |
80.03 |
|
|
|
12 |
A |
1467 |
1406 |
26.90 |
|
|
|
13 |
A |
1454 |
1394 |
5.35 |
|
|
|
14 |
A |
1403 |
1345 |
1.75 |
|
|
|
15 |
A |
1379 |
1322 |
0.10 |
|
|
|
16 |
A |
1312 |
1257 |
28.51 |
|
|
|
17 |
A |
1288 |
1234 |
3.86 |
|
|
|
18 |
A |
1235 |
1183 |
10.95 |
|
|
|
19 |
A |
1207 |
1157 |
61.54 |
|
|
|
20 |
A |
1139 |
1091 |
29.28 |
|
|
|
21 |
A |
1122 |
1075 |
87.34 |
|
|
|
22 |
A |
1104 |
1058 |
51.65 |
|
|
|
23 |
A |
977 |
936 |
1.47 |
|
|
|
24 |
A |
917 |
878 |
2.69 |
|
|
|
25 |
A |
915 |
877 |
12.07 |
|
|
|
26 |
A |
830 |
796 |
6.54 |
|
|
|
27 |
A |
564 |
540 |
158.37 |
|
|
|
28 |
A |
504 |
483 |
3.27 |
|
|
|
29 |
A |
390 |
374 |
4.18 |
|
|
|
30 |
A |
335 |
321 |
16.21 |
|
|
|
31 |
A |
281 |
269 |
74.14 |
|
|
|
32 |
A |
212 |
203 |
2.37 |
|
|
|
33 |
A |
110 |
106 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25275.3 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 24223.9 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.286 |
|
|
|
2 |
C |
-0.002 |
|
|
|
3 |
C |
0.028 |
|
|
|
4 |
H |
0.150 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
O |
-0.558 |
|
|
|
7 |
O |
-0.564 |
|
|
|
8 |
H |
0.330 |
|
|
|
9 |
H |
0.335 |
|
|
|
10 |
H |
0.117 |
|
|
|
11 |
H |
0.112 |
|
|
|
12 |
H |
0.089 |
|
|
|
13 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.062 |
1.284 |
1.249 |
3.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.255 |
-4.451 |
1.393 |
y |
-4.451 |
-29.884 |
-1.457 |
z |
1.393 |
-1.457 |
-31.374 |
|
Traceless |
| x | y | z |
x |
0.374 |
-4.451 |
1.393 |
y |
-4.451 |
0.931 |
-1.457 |
z |
1.393 |
-1.457 |
-1.305 |
|
Polar |
3z2-r2 | -2.610 |
x2-y2 | -0.371 |
xy | -4.451 |
xz | 1.393 |
yz | -1.457 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.531 |
-0.192 |
0.130 |
y |
-0.192 |
6.146 |
0.033 |
z |
0.130 |
0.033 |
5.332 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |