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' |
3131 |
3072 |
21.27 |
|
|
|
2 |
A' |
3112 |
3053 |
0.22 |
|
|
|
3 |
A' |
3068 |
3011 |
9.76 |
|
|
|
4 |
A' |
2963 |
2908 |
3.09 |
|
|
|
5 |
A' |
1765 |
1732 |
163.05 |
|
|
|
6 |
A' |
1667 |
1636 |
15.41 |
|
|
|
7 |
A' |
1596 |
1566 |
13.88 |
|
|
|
8 |
A' |
1387 |
1361 |
0.70 |
|
|
|
9 |
A' |
1320 |
1295 |
22.82 |
|
|
|
10 |
A' |
1312 |
1288 |
8.51 |
|
|
|
11 |
A' |
1300 |
1275 |
17.96 |
|
|
|
12 |
A' |
1223 |
1200 |
9.95 |
|
|
|
13 |
A' |
1185 |
1163 |
0.15 |
|
|
|
14 |
A' |
1030 |
1011 |
10.29 |
|
|
|
15 |
A' |
967 |
949 |
11.00 |
|
|
|
16 |
A' |
923 |
906 |
6.62 |
|
|
|
17 |
A' |
759 |
745 |
11.31 |
|
|
|
18 |
A' |
581 |
571 |
4.27 |
|
|
|
19 |
A' |
494 |
485 |
15.88 |
|
|
|
20 |
A' |
426 |
418 |
12.25 |
|
|
|
21 |
A" |
2992 |
2936 |
0.87 |
|
|
|
22 |
A" |
1116 |
1095 |
3.90 |
|
|
|
23 |
A" |
950 |
932 |
3.31 |
|
|
|
24 |
A" |
939 |
922 |
0.72 |
|
|
|
25 |
A" |
830 |
815 |
0.06 |
|
|
|
26 |
A" |
732 |
718 |
23.50 |
|
|
|
27 |
A" |
521 |
511 |
10.18 |
|
|
|
28 |
A" |
389 |
382 |
15.23 |
|
|
|
29 |
A" |
261 |
256 |
0.17 |
|
|
|
30 |
A" |
35 |
34 |
8.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19486.3 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19121.9 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.337 |
|
|
|
2 |
C |
0.017 |
|
|
|
3 |
C |
0.351 |
|
|
|
4 |
C |
-0.393 |
|
|
|
5 |
C |
-0.080 |
|
|
|
6 |
C |
0.012 |
|
|
|
7 |
O |
-0.408 |
|
|
|
8 |
H |
0.149 |
|
|
|
9 |
H |
0.208 |
|
|
|
10 |
H |
0.136 |
|
|
|
11 |
H |
0.137 |
|
|
|
12 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.389 |
-1.915 |
0.000 |
3.062 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.364 |
2.896 |
0.000 |
y |
2.896 |
-45.460 |
0.000 |
z |
0.000 |
0.000 |
-39.538 |
|
Traceless |
| x | y | z |
x |
5.135 |
2.896 |
0.000 |
y |
2.896 |
-7.009 |
0.000 |
z |
0.000 |
0.000 |
1.874 |
|
Polar |
3z2-r2 | 3.749 |
x2-y2 | 8.096 |
xy | 2.896 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.029 |
0.799 |
0.000 |
y |
0.799 |
11.490 |
0.000 |
z |
0.000 |
0.000 |
4.347 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |