Vibrational Frequencies calculated at PBE1PBE/STO-3G
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 |
3789 |
3342 |
35.42 |
|
|
|
2 |
A |
3598 |
3174 |
0.06 |
|
|
|
3 |
A |
3499 |
3086 |
2.61 |
|
|
|
4 |
A |
3442 |
3036 |
19.24 |
|
|
|
5 |
A |
3375 |
2977 |
12.71 |
|
|
|
6 |
A |
3268 |
2883 |
12.08 |
|
|
|
7 |
A |
1892 |
1669 |
0.19 |
|
|
|
8 |
A |
1684 |
1485 |
0.75 |
|
|
|
9 |
A |
1632 |
1440 |
9.22 |
|
|
|
10 |
A |
1572 |
1387 |
3.00 |
|
|
|
11 |
A |
1417 |
1250 |
2.29 |
|
|
|
12 |
A |
1384 |
1221 |
30.56 |
|
|
|
13 |
A |
1318 |
1162 |
6.60 |
|
|
|
14 |
A |
1216 |
1073 |
2.77 |
|
|
|
15 |
A |
1181 |
1042 |
8.08 |
|
|
|
16 |
A |
1122 |
990 |
8.36 |
|
|
|
17 |
A |
1031 |
910 |
4.70 |
|
|
|
18 |
A |
1019 |
899 |
16.98 |
|
|
|
19 |
A |
981 |
865 |
3.10 |
|
|
|
20 |
A |
684 |
603 |
2.19 |
|
|
|
21 |
A |
447 |
394 |
1.79 |
|
|
|
22 |
A |
330 |
291 |
12.98 |
|
|
|
23 |
A |
318 |
281 |
64.07 |
|
|
|
24 |
A |
89 |
78 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20143.3 cm
-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 17768.4 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 PBE1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.067 |
|
|
|
2 |
C |
-0.078 |
|
|
|
3 |
C |
-0.171 |
|
|
|
4 |
O |
-0.245 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.072 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.083 |
|
|
|
9 |
H |
0.080 |
|
|
|
10 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.293 |
1.233 |
0.606 |
1.404 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.285 |
2.489 |
0.995 |
y |
2.489 |
-22.452 |
-0.929 |
z |
0.995 |
-0.929 |
-23.796 |
|
Traceless |
| x | y | z |
x |
2.839 |
2.489 |
0.995 |
y |
2.489 |
-0.412 |
-0.929 |
z |
0.995 |
-0.929 |
-2.428 |
|
Polar |
3z2-r2 | -4.855 |
x2-y2 | 2.167 |
xy | 2.489 |
xz | 0.995 |
yz | -0.929 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.565 |
-0.027 |
0.542 |
y |
-0.027 |
2.496 |
-0.369 |
z |
0.542 |
-0.369 |
1.687 |
<r2> (average value of r
2) Å
2
<r2> |
93.764 |
(<r2>)1/2 |
9.683 |