Vibrational Frequencies calculated at LSDA/6-31+G**
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 |
3452 |
3400 |
1.85 |
|
|
|
2 |
A |
3062 |
3016 |
1.22 |
|
|
|
3 |
A |
2996 |
2951 |
1.57 |
|
|
|
4 |
A |
2902 |
2859 |
147.80 |
|
|
|
5 |
A |
1471 |
1449 |
4.24 |
|
|
|
6 |
A |
1446 |
1424 |
1.57 |
|
|
|
7 |
A |
1418 |
1397 |
0.30 |
|
|
|
8 |
A |
1378 |
1357 |
0.37 |
|
|
|
9 |
A |
1246 |
1228 |
9.52 |
|
|
|
10 |
A |
1153 |
1136 |
0.93 |
|
|
|
11 |
A |
1096 |
1079 |
0.82 |
|
|
|
12 |
A |
925 |
911 |
2.33 |
|
|
|
13 |
A |
696 |
685 |
202.96 |
|
|
|
14 |
A |
349 |
343 |
12.69 |
|
|
|
15 |
A |
287 |
283 |
0.87 |
|
|
|
16 |
A |
191 |
188 |
0.01 |
|
|
|
17 |
B |
3469 |
3417 |
5.25 |
|
|
|
18 |
B |
3061 |
3015 |
31.05 |
|
|
|
19 |
B |
2998 |
2953 |
53.23 |
|
|
|
20 |
B |
2889 |
2845 |
11.22 |
|
|
|
21 |
B |
1456 |
1434 |
18.12 |
|
|
|
22 |
B |
1409 |
1388 |
19.60 |
|
|
|
23 |
B |
1395 |
1374 |
4.05 |
|
|
|
24 |
B |
1364 |
1344 |
5.42 |
|
|
|
25 |
B |
1148 |
1131 |
7.25 |
|
|
|
26 |
B |
1094 |
1078 |
4.88 |
|
|
|
27 |
B |
1021 |
1005 |
3.16 |
|
|
|
28 |
B |
665 |
655 |
48.23 |
|
|
|
29 |
B |
496 |
488 |
5.16 |
|
|
|
30 |
B |
213 |
210 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23371.4 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 23020.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.343 |
|
|
|
2 |
N |
-0.343 |
|
|
|
3 |
C |
-0.502 |
|
|
|
4 |
C |
-0.502 |
|
|
|
5 |
H |
0.317 |
|
|
|
6 |
H |
0.317 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.185 |
|
|
|
11 |
H |
0.158 |
|
|
|
12 |
H |
0.183 |
|
|
|
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 |
1.414 |
1.414 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.686 |
-1.883 |
0.000 |
y |
-1.883 |
-26.353 |
0.000 |
z |
0.000 |
0.000 |
-30.481 |
|
Traceless |
| x | y | z |
x |
3.731 |
-1.883 |
0.000 |
y |
-1.883 |
1.230 |
0.000 |
z |
0.000 |
0.000 |
-4.961 |
|
Polar |
3z2-r2 | -9.922 |
x2-y2 | 1.667 |
xy | -1.883 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.046 |
-0.171 |
0.000 |
y |
-0.171 |
7.782 |
0.000 |
z |
0.000 |
0.000 |
6.716 |
<r2> (average value of r
2) Å
2
<r2> |
90.946 |
(<r2>)1/2 |
9.537 |