Vibrational Frequencies calculated at LSDA/6-31G
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 |
3291 |
3224 |
1.62 |
|
|
|
2 |
A |
3146 |
3082 |
0.23 |
|
|
|
3 |
A |
3117 |
3053 |
1.77 |
|
|
|
4 |
A |
3024 |
2963 |
7.73 |
|
|
|
5 |
A |
1481 |
1451 |
16.27 |
|
|
|
6 |
A |
1458 |
1428 |
22.54 |
|
|
|
7 |
A |
1441 |
1412 |
18.35 |
|
|
|
8 |
A |
1410 |
1382 |
3.33 |
|
|
|
9 |
A |
1390 |
1361 |
0.84 |
|
|
|
10 |
A |
1270 |
1244 |
16.54 |
|
|
|
11 |
A |
1219 |
1195 |
12.64 |
|
|
|
12 |
A |
1171 |
1148 |
3.25 |
|
|
|
13 |
A |
1133 |
1110 |
1.15 |
|
|
|
14 |
A |
1132 |
1109 |
10.32 |
|
|
|
15 |
A |
1006 |
986 |
8.06 |
|
|
|
16 |
A |
998 |
977 |
12.76 |
|
|
|
17 |
A |
922 |
903 |
19.80 |
|
|
|
18 |
A |
864 |
846 |
19.03 |
|
|
|
19 |
A |
721 |
706 |
5.76 |
|
|
|
20 |
A |
708 |
693 |
7.19 |
|
|
|
21 |
A |
693 |
679 |
3.25 |
|
|
|
22 |
A |
370 |
362 |
6.08 |
|
|
|
23 |
A |
251 |
246 |
8.38 |
|
|
|
24 |
A |
101 |
99 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16157.2 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 15829.2 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.223 |
|
|
|
2 |
C |
0.091 |
|
|
|
3 |
N |
-0.132 |
|
|
|
4 |
N |
-0.244 |
|
|
|
5 |
N |
0.022 |
|
|
|
6 |
N |
-0.318 |
|
|
|
7 |
H |
0.227 |
|
|
|
8 |
H |
0.226 |
|
|
|
9 |
H |
0.227 |
|
|
|
10 |
C |
-0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.590 |
-1.671 |
-0.000 |
3.083 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.387 |
-4.443 |
-0.001 |
y |
-4.443 |
-40.948 |
0.000 |
z |
-0.001 |
0.000 |
-34.472 |
|
Traceless |
| x | y | z |
x |
9.323 |
-4.443 |
-0.001 |
y |
-4.443 |
-9.519 |
0.000 |
z |
-0.001 |
0.000 |
0.196 |
|
Polar |
3z2-r2 | 0.391 |
x2-y2 | 12.561 |
xy | -4.443 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.661 |
-0.154 |
-0.001 |
y |
-0.154 |
6.541 |
0.000 |
z |
-0.001 |
0.000 |
3.560 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |