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 |
A1 |
3287 |
3164 |
7.52 |
|
|
|
2 |
A1 |
3193 |
3073 |
1.02 |
|
|
|
3 |
A1 |
3166 |
3047 |
30.97 |
|
|
|
4 |
A1 |
1734 |
1669 |
2.68 |
|
|
|
5 |
A1 |
1447 |
1393 |
0.47 |
|
|
|
6 |
A1 |
1361 |
1310 |
5.16 |
|
|
|
7 |
A1 |
1206 |
1160 |
18.27 |
|
|
|
8 |
A1 |
860 |
828 |
3.02 |
|
|
|
9 |
A1 |
513 |
494 |
0.13 |
|
|
|
10 |
A1 |
225 |
216 |
0.00 |
|
|
|
11 |
A2 |
963 |
927 |
0.00 |
|
|
|
12 |
A2 |
853 |
821 |
0.00 |
|
|
|
13 |
A2 |
710 |
683 |
0.00 |
|
|
|
14 |
A2 |
105 |
101 |
0.00 |
|
|
|
15 |
B1 |
973 |
937 |
64.94 |
|
|
|
16 |
B1 |
856 |
824 |
126.73 |
|
|
|
17 |
B1 |
679 |
653 |
12.64 |
|
|
|
18 |
B1 |
85 |
82 |
1.54 |
|
|
|
19 |
B2 |
3287 |
3164 |
2.20 |
|
|
|
20 |
B2 |
3193 |
3073 |
0.00 |
|
|
|
21 |
B2 |
3162 |
3043 |
4.44 |
|
|
|
22 |
B2 |
1684 |
1621 |
472.10 |
|
|
|
23 |
B2 |
1436 |
1382 |
78.52 |
|
|
|
24 |
B2 |
1337 |
1287 |
14.79 |
|
|
|
25 |
B2 |
1218 |
1172 |
466.43 |
|
|
|
26 |
B2 |
1032 |
993 |
7.50 |
|
|
|
27 |
B2 |
480 |
462 |
7.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19521.7 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 18789.7 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 |
O |
-0.260 |
|
|
|
2 |
C |
0.022 |
|
|
|
3 |
C |
0.022 |
|
|
|
4 |
C |
-0.346 |
|
|
|
5 |
C |
-0.346 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.137 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
H |
0.162 |
|
|
|
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 |
-1.369 |
1.369 |
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 |
5.338 |
0.000 |
0.000 |
y |
0.000 |
13.771 |
0.000 |
z |
0.000 |
0.000 |
6.924 |
<r2> (average value of r
2) Å
2
<r2> |
149.047 |
(<r2>)1/2 |
12.208 |