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' |
3487 |
3382 |
0.34 |
|
|
|
2 |
A' |
3096 |
3003 |
35.99 |
|
|
|
3 |
A' |
3044 |
2953 |
58.02 |
|
|
|
4 |
A' |
2917 |
2830 |
165.57 |
|
|
|
5 |
A' |
1491 |
1447 |
0.96 |
|
|
|
6 |
A' |
1468 |
1424 |
7.99 |
|
|
|
7 |
A' |
1449 |
1406 |
2.74 |
|
|
|
8 |
A' |
1260 |
1222 |
0.03 |
|
|
|
9 |
A' |
1176 |
1141 |
8.57 |
|
|
|
10 |
A' |
954 |
925 |
2.82 |
|
|
|
11 |
A' |
794 |
770 |
107.84 |
|
|
|
12 |
A' |
384 |
372 |
5.13 |
|
|
|
13 |
A' |
271 |
263 |
2.37 |
|
|
|
14 |
A" |
3096 |
3003 |
27.85 |
|
|
|
15 |
A" |
3044 |
2952 |
25.30 |
|
|
|
16 |
A" |
2910 |
2823 |
51.53 |
|
|
|
17 |
A" |
1504 |
1459 |
10.66 |
|
|
|
18 |
A" |
1463 |
1419 |
3.83 |
|
|
|
19 |
A" |
1448 |
1405 |
8.26 |
|
|
|
20 |
A" |
1422 |
1380 |
5.89 |
|
|
|
21 |
A" |
1182 |
1147 |
31.48 |
|
|
|
22 |
A" |
1090 |
1057 |
0.47 |
|
|
|
23 |
A" |
1027 |
996 |
7.55 |
|
|
|
24 |
A" |
240 |
232 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20108.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 19505.4 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 |
-0.218 |
|
|
|
2 |
H |
0.074 |
|
|
|
3 |
C |
0.040 |
|
|
|
4 |
C |
0.040 |
|
|
|
5 |
H |
-0.006 |
|
|
|
6 |
H |
-0.006 |
|
|
|
7 |
H |
0.023 |
|
|
|
8 |
H |
0.023 |
|
|
|
9 |
H |
0.015 |
|
|
|
10 |
H |
0.015 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.826 |
-0.220 |
0.000 |
0.855 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.880 |
0.000 |
0.000 |
y |
0.000 |
-20.352 |
1.885 |
z |
0.000 |
1.885 |
-21.588 |
|
Traceless |
| x | y | z |
x |
1.090 |
0.000 |
0.000 |
y |
0.000 |
0.382 |
1.885 |
z |
0.000 |
1.885 |
-1.472 |
|
Polar |
3z2-r2 | -2.944 |
x2-y2 | 0.472 |
xy | 0.000 |
xz | 0.000 |
yz | 1.885 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.482 |
-0.001 |
-0.001 |
y |
-0.001 |
4.582 |
0.048 |
z |
-0.001 |
0.048 |
4.268 |
<r2> (average value of r
2) Å
2
<r2> |
57.497 |
(<r2>)1/2 |
7.583 |