Vibrational Frequencies calculated at TPSSh/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 |
A1 |
3327 |
3223 |
0.12 |
173.74 |
0.12 |
0.22 |
2 |
A1 |
3286 |
3183 |
0.88 |
34.14 |
0.26 |
0.41 |
3 |
A1 |
1478 |
1432 |
6.73 |
31.21 |
0.26 |
0.41 |
4 |
A1 |
1394 |
1350 |
11.15 |
13.39 |
0.47 |
0.64 |
5 |
A1 |
1161 |
1125 |
0.09 |
19.88 |
0.40 |
0.57 |
6 |
A1 |
1064 |
1031 |
0.20 |
10.29 |
0.13 |
0.23 |
7 |
A1 |
992 |
961 |
24.46 |
3.83 |
0.19 |
0.32 |
8 |
A1 |
866 |
839 |
25.49 |
1.01 |
0.43 |
0.60 |
9 |
A2 |
908 |
879 |
0.00 |
1.39 |
0.75 |
0.86 |
10 |
A2 |
751 |
728 |
0.00 |
1.68 |
0.75 |
0.86 |
11 |
A2 |
617 |
598 |
0.00 |
0.07 |
0.75 |
0.86 |
12 |
B1 |
879 |
852 |
0.11 |
0.00 |
0.75 |
0.86 |
13 |
B1 |
772 |
747 |
134.52 |
1.07 |
0.75 |
0.86 |
14 |
B1 |
608 |
589 |
20.59 |
3.01 |
0.75 |
0.86 |
15 |
B2 |
3317 |
3214 |
0.50 |
20.66 |
0.75 |
0.86 |
16 |
B2 |
3273 |
3171 |
2.53 |
88.83 |
0.75 |
0.86 |
17 |
B2 |
1567 |
1518 |
1.66 |
0.11 |
0.75 |
0.86 |
18 |
B2 |
1292 |
1251 |
1.13 |
0.24 |
0.75 |
0.86 |
19 |
B2 |
1171 |
1135 |
17.74 |
3.12 |
0.75 |
0.86 |
20 |
B2 |
1023 |
991 |
0.04 |
3.62 |
0.75 |
0.86 |
21 |
B2 |
898 |
870 |
0.03 |
3.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 15321.4 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 14843.4 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 TPSSh/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.466 |
|
|
|
2 |
C |
0.051 |
|
|
|
3 |
C |
0.051 |
|
|
|
4 |
C |
-0.276 |
|
|
|
5 |
C |
-0.276 |
|
|
|
6 |
H |
0.243 |
|
|
|
7 |
H |
0.243 |
|
|
|
8 |
H |
0.216 |
|
|
|
9 |
H |
0.216 |
|
|
|
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 |
-0.833 |
0.833 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.829 |
0.000 |
0.000 |
y |
0.000 |
6.920 |
0.000 |
z |
0.000 |
0.000 |
6.341 |
<r2> (average value of r
2) Å
2
<r2> |
83.090 |
(<r2>)1/2 |
9.115 |