Vibrational Frequencies calculated at PBEPBE/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 |
3589 |
3537 |
10.36 |
|
|
|
2 |
A |
3107 |
3063 |
11.75 |
|
|
|
3 |
A |
1490 |
1469 |
23.30 |
|
|
|
4 |
A |
1282 |
1263 |
0.18 |
|
|
|
5 |
A |
1202 |
1184 |
29.81 |
|
|
|
6 |
A |
929 |
916 |
72.73 |
|
|
|
7 |
A |
897 |
884 |
16.00 |
|
|
|
8 |
A |
556 |
549 |
111.77 |
|
|
|
9 |
A |
497 |
490 |
3.23 |
|
|
|
10 |
A |
322 |
317 |
11.96 |
|
|
|
11 |
A |
121 |
120 |
0.01 |
|
|
|
12 |
B |
3590 |
3538 |
14.44 |
|
|
|
13 |
B |
3106 |
3061 |
25.40 |
|
|
|
14 |
B |
2008 |
1980 |
346.50 |
|
|
|
15 |
B |
1380 |
1360 |
86.59 |
|
|
|
16 |
B |
1247 |
1229 |
0.95 |
|
|
|
17 |
B |
1092 |
1076 |
492.21 |
|
|
|
18 |
B |
838 |
826 |
16.90 |
|
|
|
19 |
B |
604 |
595 |
46.89 |
|
|
|
20 |
B |
537 |
530 |
95.14 |
|
|
|
21 |
B |
148 |
146 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14270.1 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 14066.0 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.148 |
|
|
|
2 |
C |
-0.113 |
|
|
|
3 |
C |
-0.113 |
|
|
|
4 |
O |
-0.526 |
|
|
|
5 |
O |
-0.526 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.171 |
|
|
|
8 |
H |
0.394 |
|
|
|
9 |
H |
0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.787 |
0.787 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.527 |
-1.049 |
0.000 |
y |
-1.049 |
-34.823 |
0.000 |
z |
0.000 |
0.000 |
-26.383 |
|
Traceless |
| x | y | z |
x |
5.076 |
-1.049 |
0.000 |
y |
-1.049 |
-8.868 |
0.000 |
z |
0.000 |
0.000 |
3.792 |
|
Polar |
3z2-r2 | 7.584 |
x2-y2 | 9.296 |
xy | -1.049 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.162 |
1.045 |
0.000 |
y |
1.045 |
10.467 |
0.000 |
z |
0.000 |
0.000 |
3.933 |
<r2> (average value of r
2) Å
2
<r2> |
149.385 |
(<r2>)1/2 |
12.222 |