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 |
3511 |
3388 |
31.64 |
|
|
|
2 |
A |
3297 |
3182 |
230.31 |
|
|
|
3 |
A |
3149 |
3038 |
2.12 |
|
|
|
4 |
A |
3136 |
3026 |
21.75 |
|
|
|
5 |
A |
3065 |
2958 |
54.99 |
|
|
|
6 |
A |
3053 |
2946 |
60.78 |
|
|
|
7 |
A |
3014 |
2908 |
65.41 |
|
|
|
8 |
A |
3004 |
2899 |
35.51 |
|
|
|
9 |
A |
1727 |
1666 |
66.14 |
|
|
|
10 |
A |
1588 |
1532 |
3.79 |
|
|
|
11 |
A |
1583 |
1527 |
5.35 |
|
|
|
12 |
A |
1566 |
1511 |
17.61 |
|
|
|
13 |
A |
1551 |
1496 |
6.44 |
|
|
|
14 |
A |
1514 |
1460 |
6.95 |
|
|
|
15 |
A |
1477 |
1425 |
6.94 |
|
|
|
16 |
A |
1265 |
1221 |
1.85 |
|
|
|
17 |
A |
1184 |
1142 |
3.57 |
|
|
|
18 |
A |
1167 |
1126 |
44.23 |
|
|
|
19 |
A |
1153 |
1113 |
0.21 |
|
|
|
20 |
A |
1076 |
1039 |
63.69 |
|
|
|
21 |
A |
901 |
869 |
78.22 |
|
|
|
22 |
A |
871 |
840 |
285.23 |
|
|
|
23 |
A |
418 |
404 |
6.19 |
|
|
|
24 |
A |
376 |
363 |
67.15 |
|
|
|
25 |
A |
358 |
345 |
95.03 |
|
|
|
26 |
A |
264 |
255 |
54.71 |
|
|
|
27 |
A |
243 |
234 |
0.30 |
|
|
|
28 |
A |
229 |
221 |
5.67 |
|
|
|
29 |
A |
167 |
161 |
17.40 |
|
|
|
30 |
A |
68 |
65 |
4.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22986.5 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22179.7 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 |
H |
0.350 |
|
|
|
2 |
O |
-0.671 |
|
|
|
3 |
O |
-0.494 |
|
|
|
4 |
C |
-0.347 |
|
|
|
5 |
C |
-0.307 |
|
|
|
6 |
H |
0.307 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.226 |
|
|
|
9 |
H |
0.177 |
|
|
|
10 |
H |
0.211 |
|
|
|
11 |
H |
0.185 |
|
|
|
12 |
H |
0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.994 |
0.298 |
-1.339 |
3.294 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.218 |
0.786 |
-4.596 |
y |
0.786 |
-24.069 |
0.687 |
z |
-4.596 |
0.687 |
-25.313 |
|
Traceless |
| x | y | z |
x |
-3.528 |
0.786 |
-4.596 |
y |
0.786 |
2.697 |
0.687 |
z |
-4.596 |
0.687 |
0.831 |
|
Polar |
3z2-r2 | 1.662 |
x2-y2 | -4.150 |
xy | 0.786 |
xz | -4.596 |
yz | 0.687 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.318 |
0.198 |
-0.286 |
y |
0.198 |
4.371 |
0.048 |
z |
-0.286 |
0.048 |
4.006 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |