Vibrational Frequencies calculated at PBEPBE/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 |
3664 |
3614 |
30.56 |
|
|
|
2 |
A |
3522 |
3474 |
31.10 |
|
|
|
3 |
A |
3198 |
3154 |
2.72 |
|
|
|
4 |
A |
3102 |
3060 |
9.16 |
|
|
|
5 |
A |
3087 |
3045 |
13.23 |
|
|
|
6 |
A |
1744 |
1720 |
188.17 |
|
|
|
7 |
A |
1656 |
1633 |
25.77 |
|
|
|
8 |
A |
1570 |
1548 |
114.16 |
|
|
|
9 |
A |
1394 |
1375 |
81.23 |
|
|
|
10 |
A |
1323 |
1305 |
35.49 |
|
|
|
11 |
A |
1251 |
1234 |
66.31 |
|
|
|
12 |
A |
1079 |
1064 |
2.06 |
|
|
|
13 |
A |
999 |
986 |
2.62 |
|
|
|
14 |
A |
985 |
972 |
27.16 |
|
|
|
15 |
A |
940 |
927 |
13.62 |
|
|
|
16 |
A |
797 |
786 |
6.15 |
|
|
|
17 |
A |
784 |
773 |
18.30 |
|
|
|
18 |
A |
609 |
601 |
9.47 |
|
|
|
19 |
A |
591 |
583 |
6.32 |
|
|
|
20 |
A |
455 |
448 |
9.31 |
|
|
|
21 |
A |
449 |
443 |
6.20 |
|
|
|
22 |
A |
268 |
264 |
7.13 |
|
|
|
23 |
A |
158 |
156 |
145.67 |
|
|
|
24 |
A |
111 |
110 |
76.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16867.0 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 16636.0 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
C |
0.513 |
|
|
|
3 |
N |
-0.598 |
|
|
|
4 |
O |
-0.480 |
|
|
|
5 |
C |
-0.234 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.278 |
|
|
|
8 |
H |
0.268 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.589 |
-3.365 |
0.292 |
3.428 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.633 |
-2.858 |
0.603 |
y |
-2.858 |
-29.525 |
-0.307 |
z |
0.603 |
-0.307 |
-31.281 |
|
Traceless |
| x | y | z |
x |
8.770 |
-2.858 |
0.603 |
y |
-2.858 |
-3.068 |
-0.307 |
z |
0.603 |
-0.307 |
-5.702 |
|
Polar |
3z2-r2 | -11.404 |
x2-y2 | 7.892 |
xy | -2.858 |
xz | 0.603 |
yz | -0.307 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.121 |
-0.784 |
-0.003 |
y |
-0.784 |
6.672 |
0.012 |
z |
-0.003 |
0.012 |
2.555 |
<r2> (average value of r
2) Å
2
<r2> |
116.108 |
(<r2>)1/2 |
10.775 |