Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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' |
3640 |
3530 |
51.26 |
|
|
|
2 |
A' |
3278 |
3179 |
1.43 |
|
|
|
3 |
A' |
3246 |
3149 |
0.74 |
|
|
|
4 |
A' |
3242 |
3144 |
6.16 |
|
|
|
5 |
A' |
1557 |
1510 |
10.49 |
|
|
|
6 |
A' |
1505 |
1459 |
16.73 |
|
|
|
7 |
A' |
1442 |
1399 |
10.53 |
|
|
|
8 |
A' |
1368 |
1327 |
6.24 |
|
|
|
9 |
A' |
1268 |
1230 |
0.61 |
|
|
|
10 |
A' |
1173 |
1138 |
4.62 |
|
|
|
11 |
A' |
1136 |
1102 |
2.78 |
|
|
|
12 |
A' |
1088 |
1055 |
21.53 |
|
|
|
13 |
A' |
1070 |
1038 |
31.91 |
|
|
|
14 |
A' |
939 |
911 |
1.94 |
|
|
|
15 |
A' |
902 |
875 |
8.87 |
|
|
|
16 |
A" |
864 |
838 |
3.34 |
|
|
|
17 |
A" |
808 |
784 |
30.24 |
|
|
|
18 |
A" |
727 |
705 |
26.31 |
|
|
|
19 |
A" |
682 |
662 |
2.54 |
|
|
|
20 |
A" |
647 |
628 |
11.61 |
|
|
|
21 |
A" |
519 |
503 |
81.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15550.4 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 15083.9 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.053 |
|
|
|
2 |
C |
0.129 |
|
|
|
3 |
C |
0.025 |
|
|
|
4 |
N |
-0.205 |
|
|
|
5 |
C |
0.032 |
|
|
|
6 |
H |
0.089 |
|
|
|
7 |
H |
0.007 |
|
|
|
8 |
H |
-0.005 |
|
|
|
9 |
H |
-0.019 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.006 |
3.498 |
0.000 |
3.640 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.629 |
-2.938 |
0.000 |
y |
-2.938 |
-25.282 |
0.000 |
z |
0.000 |
0.000 |
-31.220 |
|
Traceless |
| x | y | z |
x |
1.622 |
-2.938 |
0.000 |
y |
-2.938 |
3.643 |
0.000 |
z |
0.000 |
0.000 |
-5.265 |
|
Polar |
3z2-r2 | -10.530 |
x2-y2 | -1.347 |
xy | -2.938 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.401 |
-0.253 |
0.000 |
y |
-0.253 |
6.992 |
0.000 |
z |
0.000 |
0.000 |
2.944 |
<r2> (average value of r
2) Å
2
<r2> |
80.093 |
(<r2>)1/2 |
8.949 |