Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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' |
3506 |
3464 |
48.73 |
|
|
|
2 |
A' |
3161 |
3122 |
2.72 |
|
|
|
3 |
A' |
3143 |
3105 |
1.95 |
|
|
|
4 |
A' |
3128 |
3090 |
2.71 |
|
|
|
5 |
A' |
3099 |
3062 |
10.87 |
|
|
|
6 |
A' |
1705 |
1685 |
525.96 |
|
|
|
7 |
A' |
1613 |
1593 |
38.23 |
|
|
|
8 |
A' |
1540 |
1522 |
41.94 |
|
|
|
9 |
A' |
1451 |
1433 |
1.15 |
|
|
|
10 |
A' |
1411 |
1394 |
3.27 |
|
|
|
11 |
A' |
1342 |
1326 |
1.29 |
|
|
|
12 |
A' |
1207 |
1193 |
21.37 |
|
|
|
13 |
A' |
1185 |
1170 |
4.72 |
|
|
|
14 |
A' |
1126 |
1113 |
14.81 |
|
|
|
15 |
A' |
1080 |
1067 |
16.82 |
|
|
|
16 |
A' |
1003 |
991 |
3.47 |
|
|
|
17 |
A' |
972 |
961 |
11.88 |
|
|
|
18 |
A' |
797 |
787 |
7.24 |
|
|
|
19 |
A' |
598 |
591 |
0.95 |
|
|
|
20 |
A' |
530 |
524 |
5.28 |
|
|
|
21 |
A' |
441 |
435 |
5.85 |
|
|
|
22 |
A" |
969 |
958 |
0.01 |
|
|
|
23 |
A" |
907 |
896 |
0.02 |
|
|
|
24 |
A" |
830 |
820 |
14.11 |
|
|
|
25 |
A" |
746 |
737 |
59.13 |
|
|
|
26 |
A" |
718 |
709 |
3.02 |
|
|
|
27 |
A" |
691 |
682 |
37.59 |
|
|
|
28 |
A" |
471 |
465 |
35.67 |
|
|
|
29 |
A" |
380 |
375 |
0.95 |
|
|
|
30 |
A" |
162 |
161 |
2.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19955.7 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19714.2 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.043 |
|
|
|
2 |
C |
0.118 |
|
|
|
3 |
C |
-0.137 |
|
|
|
4 |
C |
-0.086 |
|
|
|
5 |
C |
-0.140 |
|
|
|
6 |
C |
-0.024 |
|
|
|
7 |
O |
-0.321 |
|
|
|
8 |
H |
0.110 |
|
|
|
9 |
H |
0.114 |
|
|
|
10 |
H |
0.118 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.208 |
-3.969 |
0.000 |
4.149 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.690 |
0.225 |
0.000 |
y |
0.225 |
-47.183 |
0.000 |
z |
0.000 |
0.000 |
-42.968 |
|
Traceless |
| x | y | z |
x |
13.385 |
0.225 |
0.000 |
y |
0.225 |
-9.854 |
0.000 |
z |
0.000 |
0.000 |
-3.532 |
|
Polar |
3z2-r2 | -7.063 |
x2-y2 | 15.493 |
xy | 0.225 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.310 |
0.015 |
0.000 |
y |
0.015 |
13.631 |
0.000 |
z |
0.000 |
0.000 |
5.691 |
<r2> (average value of r
2) Å
2
<r2> |
177.989 |
(<r2>)1/2 |
13.341 |