Vibrational Frequencies calculated at TPSSh/6-31+G**
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 |
3271 |
3149 |
8.47 |
|
|
|
2 |
A |
3246 |
3125 |
1.29 |
|
|
|
3 |
A |
3134 |
3017 |
32.09 |
|
|
|
4 |
A |
3079 |
2963 |
38.92 |
|
|
|
5 |
A |
3053 |
2938 |
40.49 |
|
|
|
6 |
A |
3020 |
2907 |
48.65 |
|
|
|
7 |
A |
1673 |
1610 |
70.46 |
|
|
|
8 |
A |
1532 |
1474 |
0.30 |
|
|
|
9 |
A |
1509 |
1453 |
0.24 |
|
|
|
10 |
A |
1409 |
1356 |
4.58 |
|
|
|
11 |
A |
1329 |
1279 |
1.96 |
|
|
|
12 |
A |
1308 |
1259 |
7.48 |
|
|
|
13 |
A |
1247 |
1201 |
10.74 |
|
|
|
14 |
A |
1209 |
1164 |
11.08 |
|
|
|
15 |
A |
1165 |
1122 |
57.68 |
|
|
|
16 |
A |
1090 |
1049 |
50.11 |
|
|
|
17 |
A |
1072 |
1032 |
16.64 |
|
|
|
18 |
A |
1005 |
968 |
4.64 |
|
|
|
19 |
A |
935 |
900 |
18.76 |
|
|
|
20 |
A |
929 |
894 |
37.25 |
|
|
|
21 |
A |
909 |
875 |
6.28 |
|
|
|
22 |
A |
841 |
810 |
6.44 |
|
|
|
23 |
A |
826 |
795 |
4.82 |
|
|
|
24 |
A |
714 |
688 |
51.90 |
|
|
|
25 |
A |
670 |
645 |
1.85 |
|
|
|
26 |
A |
450 |
433 |
21.99 |
|
|
|
27 |
A |
118 |
114 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20372.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 19608.7 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 TPSSh/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.155 |
|
|
|
2 |
C |
0.001 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
C |
-0.137 |
|
|
|
5 |
O |
-0.278 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
C |
-0.385 |
|
|
|
9 |
H |
0.157 |
|
|
|
10 |
H |
0.156 |
|
|
|
11 |
C |
-0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.925 |
0.963 |
0.110 |
1.340 |
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 |
7.756 |
-0.256 |
0.049 |
y |
-0.256 |
7.974 |
-0.004 |
z |
0.049 |
-0.004 |
5.712 |
<r2> (average value of r
2) Å
2
<r2> |
94.705 |
(<r2>)1/2 |
9.732 |