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' |
3571 |
3504 |
90.50 |
|
|
|
2 |
A' |
3181 |
3121 |
0.23 |
|
|
|
3 |
A' |
3109 |
3051 |
11.82 |
|
|
|
4 |
A' |
3097 |
3039 |
11.32 |
|
|
|
5 |
A' |
1662 |
1631 |
56.60 |
|
|
|
6 |
A' |
1615 |
1585 |
62.30 |
|
|
|
7 |
A' |
1519 |
1491 |
29.01 |
|
|
|
8 |
A' |
1482 |
1454 |
3.21 |
|
|
|
9 |
A' |
1436 |
1409 |
55.77 |
|
|
|
10 |
A' |
1392 |
1366 |
10.63 |
|
|
|
11 |
A' |
1376 |
1351 |
76.32 |
|
|
|
12 |
A' |
1348 |
1323 |
20.48 |
|
|
|
13 |
A' |
1295 |
1271 |
3.14 |
|
|
|
14 |
A' |
1265 |
1242 |
20.87 |
|
|
|
15 |
A' |
1188 |
1166 |
10.38 |
|
|
|
16 |
A' |
1134 |
1112 |
5.65 |
|
|
|
17 |
A' |
1066 |
1046 |
11.91 |
|
|
|
18 |
A' |
926 |
908 |
2.10 |
|
|
|
19 |
A' |
893 |
876 |
10.68 |
|
|
|
20 |
A' |
803 |
788 |
14.13 |
|
|
|
21 |
A' |
646 |
634 |
0.66 |
|
|
|
22 |
A' |
557 |
547 |
4.91 |
|
|
|
23 |
A' |
436 |
427 |
13.08 |
|
|
|
24 |
A" |
951 |
933 |
0.54 |
|
|
|
25 |
A" |
905 |
888 |
10.09 |
|
|
|
26 |
A" |
838 |
823 |
3.94 |
|
|
|
27 |
A" |
796 |
781 |
10.31 |
|
|
|
28 |
A" |
656 |
644 |
4.46 |
|
|
|
29 |
A" |
612 |
601 |
29.35 |
|
|
|
30 |
A" |
562 |
551 |
96.95 |
|
|
|
31 |
A" |
401 |
393 |
0.95 |
|
|
|
32 |
A" |
236 |
232 |
0.32 |
|
|
|
33 |
A" |
224 |
220 |
4.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20588.4 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 20203.3 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 |
-0.367 |
|
|
|
2 |
C |
0.126 |
|
|
|
3 |
N |
-0.403 |
|
|
|
4 |
C |
0.433 |
|
|
|
5 |
C |
0.200 |
|
|
|
6 |
C |
0.037 |
|
|
|
7 |
N |
-0.447 |
|
|
|
8 |
C |
0.213 |
|
|
|
9 |
N |
-0.543 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.148 |
|
|
|
12 |
H |
0.161 |
|
|
|
13 |
H |
0.303 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.218 |
3.042 |
0.000 |
3.765 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.700 |
6.115 |
0.000 |
y |
6.115 |
-46.239 |
0.000 |
z |
0.000 |
0.000 |
-51.097 |
|
Traceless |
| x | y | z |
x |
-1.032 |
6.115 |
0.000 |
y |
6.115 |
4.159 |
0.000 |
z |
0.000 |
0.000 |
-3.128 |
|
Polar |
3z2-r2 | -6.255 |
x2-y2 | -3.461 |
xy | 6.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
15.125 |
1.377 |
0.000 |
y |
1.377 |
11.585 |
0.000 |
z |
0.000 |
0.000 |
4.275 |
<r2> (average value of r
2) Å
2
<r2> |
252.213 |
(<r2>)1/2 |
15.881 |