Vibrational Frequencies calculated at B3LYP/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3186 |
3063 |
2.19 |
|
|
|
2 |
A1 |
3023 |
2906 |
24.99 |
|
|
|
3 |
A1 |
1576 |
1515 |
9.79 |
|
|
|
4 |
A1 |
1484 |
1427 |
0.92 |
|
|
|
5 |
A1 |
1419 |
1364 |
40.43 |
|
|
|
6 |
A1 |
1093 |
1051 |
12.25 |
|
|
|
7 |
A1 |
823 |
791 |
0.72 |
|
|
|
8 |
A1 |
333 |
320 |
1.05 |
|
|
|
9 |
A2 |
3109 |
2989 |
0.00 |
|
|
|
10 |
A2 |
1500 |
1442 |
0.00 |
|
|
|
11 |
A2 |
1084 |
1042 |
0.00 |
|
|
|
12 |
A2 |
465 |
447 |
0.00 |
|
|
|
13 |
A2 |
97i |
93i |
0.00 |
|
|
|
14 |
B1 |
3105 |
2985 |
64.37 |
|
|
|
15 |
B1 |
1522 |
1463 |
41.63 |
|
|
|
16 |
B1 |
946 |
909 |
1.11 |
|
|
|
17 |
B1 |
135 |
130 |
0.07 |
|
|
|
18 |
B2 |
3184 |
3061 |
39.62 |
|
|
|
19 |
B2 |
3023 |
2906 |
2.97 |
|
|
|
20 |
B2 |
1475 |
1418 |
22.37 |
|
|
|
21 |
B2 |
1405 |
1350 |
1.20 |
|
|
|
22 |
B2 |
1157 |
1112 |
6.47 |
|
|
|
23 |
B2 |
872 |
838 |
18.96 |
|
|
|
24 |
B2 |
611 |
588 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18215.8 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 17510.9 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.053 |
|
|
|
2 |
N |
-0.053 |
|
|
|
3 |
C |
-0.619 |
|
|
|
4 |
C |
-0.619 |
|
|
|
5 |
H |
0.246 |
|
|
|
6 |
H |
0.246 |
|
|
|
7 |
H |
0.213 |
|
|
|
8 |
H |
0.213 |
|
|
|
9 |
H |
0.213 |
|
|
|
10 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
3.942 |
3.942 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.353 |
0.000 |
0.000 |
y |
0.000 |
-23.254 |
0.000 |
z |
0.000 |
0.000 |
-29.719 |
|
Traceless |
| x | y | z |
x |
2.133 |
0.000 |
0.000 |
y |
0.000 |
3.782 |
0.000 |
z |
0.000 |
0.000 |
-5.915 |
|
Polar |
3z2-r2 | -11.830 |
x2-y2 | -1.099 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.845 |
0.000 |
0.000 |
y |
0.000 |
7.071 |
0.000 |
z |
0.000 |
0.000 |
4.812 |
<r2> (average value of r
2) Å
2
<r2> |
83.316 |
(<r2>)1/2 |
9.128 |