Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3607 |
3598 |
4.38 |
|
|
|
2 |
A |
3548 |
3539 |
22.72 |
|
|
|
3 |
A |
3032 |
3025 |
31.42 |
|
|
|
4 |
A |
3024 |
3017 |
65.15 |
|
|
|
5 |
A |
3017 |
3010 |
4.04 |
|
|
|
6 |
A |
2962 |
2955 |
26.38 |
|
|
|
7 |
A |
2928 |
2920 |
59.46 |
|
|
|
8 |
A |
2823 |
2816 |
94.40 |
|
|
|
9 |
A |
1485 |
1481 |
2.77 |
|
|
|
10 |
A |
1467 |
1463 |
6.44 |
|
|
|
11 |
A |
1460 |
1456 |
2.04 |
|
|
|
12 |
A |
1412 |
1409 |
44.44 |
|
|
|
13 |
A |
1388 |
1384 |
36.32 |
|
|
|
14 |
A |
1374 |
1370 |
13.27 |
|
|
|
15 |
A |
1346 |
1343 |
2.08 |
|
|
|
16 |
A |
1325 |
1321 |
40.35 |
|
|
|
17 |
A |
1272 |
1269 |
38.26 |
|
|
|
18 |
A |
1196 |
1194 |
16.05 |
|
|
|
19 |
A |
1121 |
1118 |
10.24 |
|
|
|
20 |
A |
1068 |
1065 |
17.46 |
|
|
|
21 |
A |
1034 |
1031 |
39.01 |
|
|
|
22 |
A |
977 |
974 |
97.30 |
|
|
|
23 |
A |
913 |
911 |
11.22 |
|
|
|
24 |
A |
887 |
885 |
15.68 |
|
|
|
25 |
A |
814 |
812 |
15.47 |
|
|
|
26 |
A |
563 |
561 |
167.17 |
|
|
|
27 |
A |
506 |
504 |
8.58 |
|
|
|
28 |
A |
473 |
472 |
8.35 |
|
|
|
29 |
A |
356 |
356 |
54.36 |
|
|
|
30 |
A |
345 |
344 |
30.91 |
|
|
|
31 |
A |
244 |
244 |
3.51 |
|
|
|
32 |
A |
217 |
216 |
0.35 |
|
|
|
33 |
A |
153 |
152 |
4.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24167.2 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 24106.8 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.535 |
|
|
|
2 |
H |
0.364 |
|
|
|
3 |
O |
-0.523 |
|
|
|
4 |
H |
0.366 |
|
|
|
5 |
C |
-0.225 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
C |
0.015 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
C |
-0.586 |
|
|
|
11 |
H |
0.199 |
|
|
|
12 |
H |
0.187 |
|
|
|
13 |
H |
0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.589 |
-1.697 |
1.601 |
2.406 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.640 |
2.058 |
3.054 |
y |
2.058 |
-33.201 |
0.133 |
z |
3.054 |
0.133 |
-30.381 |
|
Traceless |
| x | y | z |
x |
-1.849 |
2.058 |
3.054 |
y |
2.058 |
-1.190 |
0.133 |
z |
3.054 |
0.133 |
3.039 |
|
Polar |
3z2-r2 | 6.079 |
x2-y2 | -0.439 |
xy | 2.058 |
xz | 3.054 |
yz | 0.133 |
|
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> |
135.184 |
(<r2>)1/2 |
11.627 |