Vibrational Frequencies calculated at TPSSh/cc-pVTZ
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 |
3189 |
3088 |
10.20 |
|
|
|
2 |
A1 |
3160 |
3060 |
0.63 |
|
|
|
3 |
A1 |
1604 |
1553 |
5.16 |
|
|
|
4 |
A1 |
1480 |
1433 |
1.18 |
|
|
|
5 |
A1 |
1186 |
1149 |
0.01 |
|
|
|
6 |
A1 |
1170 |
1132 |
0.01 |
|
|
|
7 |
A1 |
1088 |
1053 |
11.06 |
|
|
|
8 |
A1 |
1006 |
974 |
7.16 |
|
|
|
9 |
A1 |
669 |
648 |
3.18 |
|
|
|
10 |
A2 |
1027 |
994 |
0.00 |
|
|
|
11 |
A2 |
950 |
920 |
0.00 |
|
|
|
12 |
A2 |
778 |
753 |
0.00 |
|
|
|
13 |
A2 |
368 |
356 |
0.00 |
|
|
|
14 |
B1 |
988 |
957 |
0.02 |
|
|
|
15 |
B1 |
765 |
741 |
39.24 |
|
|
|
16 |
B1 |
363 |
351 |
8.64 |
|
|
|
17 |
B2 |
3175 |
3075 |
23.12 |
|
|
|
18 |
B2 |
3155 |
3055 |
9.75 |
|
|
|
19 |
B2 |
1604 |
1553 |
4.50 |
|
|
|
20 |
B2 |
1440 |
1394 |
15.87 |
|
|
|
21 |
B2 |
1309 |
1268 |
3.00 |
|
|
|
22 |
B2 |
1084 |
1050 |
1.52 |
|
|
|
23 |
B2 |
1054 |
1021 |
1.17 |
|
|
|
24 |
B2 |
621 |
601 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16615.6 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 16088.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.086 |
|
|
|
2 |
C |
-0.086 |
|
|
|
3 |
C |
-0.026 |
|
|
|
4 |
C |
-0.026 |
|
|
|
5 |
H |
0.110 |
|
|
|
6 |
H |
0.110 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.113 |
|
|
|
9 |
N |
-0.112 |
|
|
|
10 |
N |
-0.112 |
|
|
|
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 |
4.060 |
4.060 |
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 |
4.472 |
0.000 |
0.000 |
y |
0.000 |
10.091 |
0.000 |
z |
0.000 |
0.000 |
9.296 |
<r2> (average value of r
2) Å
2
<r2> |
115.570 |
(<r2>)1/2 |
10.750 |