Vibrational Frequencies calculated at B3LYP/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 |
3707 |
3560 |
23.31 |
|
|
|
2 |
A |
3141 |
3016 |
21.92 |
|
|
|
3 |
A |
3138 |
3013 |
20.54 |
|
|
|
4 |
A |
3131 |
3007 |
42.20 |
|
|
|
5 |
A |
3118 |
2994 |
14.99 |
|
|
|
6 |
A |
3061 |
2939 |
15.84 |
|
|
|
7 |
A |
3052 |
2931 |
16.95 |
|
|
|
8 |
A |
3041 |
2920 |
24.19 |
|
|
|
9 |
A |
1544 |
1482 |
5.98 |
|
|
|
10 |
A |
1525 |
1464 |
2.32 |
|
|
|
11 |
A |
1518 |
1457 |
2.20 |
|
|
|
12 |
A |
1510 |
1451 |
1.87 |
|
|
|
13 |
A |
1440 |
1383 |
6.00 |
|
|
|
14 |
A |
1427 |
1370 |
20.05 |
|
|
|
15 |
A |
1399 |
1344 |
5.02 |
|
|
|
16 |
A |
1391 |
1336 |
22.61 |
|
|
|
17 |
A |
1358 |
1304 |
46.44 |
|
|
|
18 |
A |
1209 |
1161 |
5.01 |
|
|
|
19 |
A |
1186 |
1139 |
32.16 |
|
|
|
20 |
A |
1151 |
1105 |
10.57 |
|
|
|
21 |
A |
962 |
924 |
2.08 |
|
|
|
22 |
A |
961 |
923 |
2.13 |
|
|
|
23 |
A |
939 |
901 |
1.57 |
|
|
|
24 |
A |
910 |
874 |
10.83 |
|
|
|
25 |
A |
828 |
795 |
3.37 |
|
|
|
26 |
A |
501 |
481 |
5.61 |
|
|
|
27 |
A |
470 |
452 |
4.28 |
|
|
|
28 |
A |
351 |
337 |
0.58 |
|
|
|
29 |
A |
289 |
277 |
4.81 |
|
|
|
30 |
A |
255 |
245 |
27.61 |
|
|
|
31 |
A |
224 |
215 |
91.26 |
|
|
|
32 |
A |
207 |
199 |
10.26 |
|
|
|
33 |
A |
135 |
130 |
5.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24539.5 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23565.3 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.410 |
-0.406 |
|
-0.415 |
2 |
H |
0.411 |
0.401 |
|
0.405 |
3 |
O |
-0.307 |
-0.291 |
|
-0.269 |
4 |
C |
-0.464 |
-0.330 |
|
-0.481 |
5 |
H |
0.155 |
0.093 |
|
0.137 |
6 |
H |
0.165 |
0.091 |
|
0.129 |
7 |
H |
0.151 |
0.075 |
|
0.120 |
8 |
C |
-0.463 |
-0.340 |
|
-0.481 |
9 |
H |
0.145 |
0.087 |
|
0.128 |
10 |
H |
0.145 |
0.077 |
|
0.118 |
11 |
H |
0.155 |
0.071 |
|
0.110 |
12 |
C |
0.181 |
0.473 |
|
0.476 |
13 |
H |
0.136 |
-0.001 |
|
0.023 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.769 |
1.421 |
0.651 |
1.742 |
CHELPG |
0.773 |
1.406 |
0.662 |
1.736 |
AIM |
|
|
|
|
ESP |
0.776 |
1.406 |
0.660 |
1.737 |
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
133.072 |
(<r2>)1/2 |
11.536 |