Vibrational Frequencies calculated at LSDA/STO-3G
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 |
3476 |
3113 |
42.50 |
|
|
|
2 |
A |
3468 |
3105 |
8.39 |
|
|
|
3 |
A |
3442 |
3082 |
3.04 |
|
|
|
4 |
A |
3282 |
2939 |
0.53 |
|
|
|
5 |
A |
1593 |
1426 |
15.17 |
|
|
|
6 |
A |
1581 |
1416 |
16.99 |
|
|
|
7 |
A |
1524 |
1365 |
10.94 |
|
|
|
8 |
A |
1484 |
1329 |
3.52 |
|
|
|
9 |
A |
1421 |
1272 |
7.77 |
|
|
|
10 |
A |
1293 |
1158 |
2.20 |
|
|
|
11 |
A |
1181 |
1057 |
7.06 |
|
|
|
12 |
A |
1150 |
1030 |
0.22 |
|
|
|
13 |
A |
1126 |
1009 |
7.50 |
|
|
|
14 |
A |
1067 |
956 |
8.40 |
|
|
|
15 |
A |
1032 |
924 |
3.79 |
|
|
|
16 |
A |
987 |
884 |
21.96 |
|
|
|
17 |
A |
898 |
804 |
2.34 |
|
|
|
18 |
A |
805 |
721 |
11.58 |
|
|
|
19 |
A |
672 |
602 |
2.40 |
|
|
|
20 |
A |
643 |
576 |
1.36 |
|
|
|
21 |
A |
584 |
523 |
3.49 |
|
|
|
22 |
A |
307 |
275 |
0.81 |
|
|
|
23 |
A |
198 |
177 |
0.22 |
|
|
|
24 |
A |
84 |
75 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16648.1 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14908.4 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.026 |
|
|
|
2 |
N |
-0.099 |
|
|
|
3 |
N |
-0.061 |
|
|
|
4 |
N |
-0.073 |
|
|
|
5 |
N |
-0.150 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
C |
-0.194 |
|
|
|
8 |
H |
0.132 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.008 |
2.059 |
0.000 |
5.415 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.525 |
0.554 |
-0.001 |
y |
0.554 |
-32.898 |
0.000 |
z |
-0.001 |
0.000 |
-31.551 |
|
Traceless |
| x | y | z |
x |
-1.300 |
0.554 |
-0.001 |
y |
0.554 |
-0.360 |
0.000 |
z |
-0.001 |
0.000 |
1.660 |
|
Polar |
3z2-r2 | 3.320 |
x2-y2 | -0.627 |
xy | 0.554 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.372 |
0.179 |
0.000 |
y |
0.179 |
4.357 |
0.000 |
z |
0.000 |
0.000 |
1.694 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |