Vibrational Frequencies calculated at B3LYP/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 |
3409 |
3280 |
5.46 |
|
|
|
2 |
A |
3150 |
3030 |
11.41 |
|
|
|
3 |
A |
3140 |
3021 |
19.18 |
|
|
|
4 |
A |
3135 |
3016 |
38.92 |
|
|
|
5 |
A |
3124 |
3005 |
8.42 |
|
|
|
6 |
A |
3068 |
2952 |
19.79 |
|
|
|
7 |
A |
3065 |
2948 |
8.96 |
|
|
|
8 |
A |
3060 |
2943 |
10.55 |
|
|
|
9 |
A |
1583 |
1523 |
10.27 |
|
|
|
10 |
A |
1562 |
1502 |
0.96 |
|
|
|
11 |
A |
1554 |
1495 |
6.13 |
|
|
|
12 |
A |
1545 |
1486 |
3.32 |
|
|
|
13 |
A |
1459 |
1403 |
10.86 |
|
|
|
14 |
A |
1439 |
1385 |
16.29 |
|
|
|
15 |
A |
1412 |
1359 |
14.03 |
|
|
|
16 |
A |
1359 |
1308 |
3.31 |
|
|
|
17 |
A |
1299 |
1250 |
64.72 |
|
|
|
18 |
A |
1228 |
1181 |
19.07 |
|
|
|
19 |
A |
1170 |
1125 |
21.68 |
|
|
|
20 |
A |
1150 |
1107 |
11.02 |
|
|
|
21 |
A |
996 |
958 |
3.07 |
|
|
|
22 |
A |
989 |
952 |
0.54 |
|
|
|
23 |
A |
959 |
923 |
0.67 |
|
|
|
24 |
A |
892 |
858 |
4.39 |
|
|
|
25 |
A |
811 |
780 |
2.49 |
|
|
|
26 |
A |
478 |
460 |
7.05 |
|
|
|
27 |
A |
450 |
433 |
3.72 |
|
|
|
28 |
A |
348 |
335 |
2.75 |
|
|
|
29 |
A |
280 |
270 |
3.97 |
|
|
|
30 |
A |
265 |
255 |
7.58 |
|
|
|
31 |
A |
214 |
206 |
19.27 |
|
|
|
32 |
A |
201 |
194 |
106.98 |
|
|
|
33 |
A |
140 |
134 |
11.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24466.4 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 23536.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.351 |
|
|
|
2 |
H |
0.359 |
|
|
|
3 |
O |
-0.295 |
|
|
|
4 |
C |
-0.561 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.210 |
|
|
|
7 |
H |
0.195 |
|
|
|
8 |
C |
-0.564 |
|
|
|
9 |
H |
0.188 |
|
|
|
10 |
H |
0.183 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
C |
0.026 |
|
|
|
13 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.531 |
1.034 |
0.778 |
1.399 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.732 |
-1.389 |
-3.717 |
y |
-1.389 |
-32.511 |
0.185 |
z |
-3.717 |
0.185 |
-30.494 |
|
Traceless |
| x | y | z |
x |
3.771 |
-1.389 |
-3.717 |
y |
-1.389 |
-3.398 |
0.185 |
z |
-3.717 |
0.185 |
-0.373 |
|
Polar |
3z2-r2 | -0.746 |
x2-y2 | 4.779 |
xy | -1.389 |
xz | -3.717 |
yz | 0.185 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.248 |
-0.319 |
-0.250 |
y |
-0.319 |
5.221 |
-0.083 |
z |
-0.250 |
-0.083 |
5.082 |
<r2> (average value of r
2) Å
2
<r2> |
134.599 |
(<r2>)1/2 |
11.602 |