Vibrational Frequencies calculated at TPSSh/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' |
3264 |
3132 |
15.30 |
|
|
|
2 |
A' |
3238 |
3107 |
8.34 |
|
|
|
3 |
A' |
3201 |
3071 |
19.04 |
|
|
|
4 |
A' |
3039 |
2915 |
5.00 |
|
|
|
5 |
A' |
1640 |
1574 |
16.41 |
|
|
|
6 |
A' |
1580 |
1516 |
8.42 |
|
|
|
7 |
A' |
1443 |
1385 |
14.18 |
|
|
|
8 |
A' |
1371 |
1315 |
16.20 |
|
|
|
9 |
A' |
1312 |
1259 |
4.55 |
|
|
|
10 |
A' |
1278 |
1226 |
10.42 |
|
|
|
11 |
A' |
1148 |
1101 |
3.48 |
|
|
|
12 |
A' |
1030 |
988 |
6.16 |
|
|
|
13 |
A' |
976 |
936 |
14.62 |
|
|
|
14 |
A' |
948 |
909 |
7.52 |
|
|
|
15 |
A' |
846 |
812 |
0.70 |
|
|
|
16 |
A' |
830 |
797 |
3.85 |
|
|
|
17 |
A" |
3071 |
2946 |
6.12 |
|
|
|
18 |
A" |
1129 |
1083 |
0.00 |
|
|
|
19 |
A" |
956 |
917 |
9.45 |
|
|
|
20 |
A" |
941 |
903 |
5.30 |
|
|
|
21 |
A" |
768 |
737 |
0.01 |
|
|
|
22 |
A" |
713 |
684 |
31.24 |
|
|
|
23 |
A" |
526 |
505 |
11.77 |
|
|
|
24 |
A" |
343 |
329 |
4.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17795.1 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17072.6 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.381 |
|
|
|
2 |
C |
0.059 |
|
|
|
3 |
C |
-0.406 |
|
|
|
4 |
C |
-0.171 |
|
|
|
5 |
C |
0.003 |
|
|
|
6 |
H |
0.168 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.408 |
-0.433 |
0.000 |
2.447 |
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 |
7.696 |
-0.254 |
0.000 |
y |
-0.254 |
7.501 |
0.000 |
z |
0.000 |
0.000 |
3.566 |
<r2> (average value of r
2) Å
2
<r2> |
87.179 |
(<r2>)1/2 |
9.337 |