Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3649 |
3528 |
86.67 |
|
|
|
2 |
A' |
3233 |
3125 |
0.62 |
|
|
|
3 |
A' |
3173 |
3068 |
15.69 |
|
|
|
4 |
A' |
3160 |
3055 |
15.50 |
|
|
|
5 |
A' |
1648 |
1594 |
64.53 |
|
|
|
6 |
A' |
1611 |
1558 |
77.83 |
|
|
|
7 |
A' |
1518 |
1468 |
25.65 |
|
|
|
8 |
A' |
1481 |
1432 |
2.78 |
|
|
|
9 |
A' |
1425 |
1377 |
45.81 |
|
|
|
10 |
A' |
1414 |
1367 |
31.28 |
|
|
|
11 |
A' |
1362 |
1317 |
56.93 |
|
|
|
12 |
A' |
1310 |
1267 |
28.61 |
|
|
|
13 |
A' |
1287 |
1244 |
0.00 |
|
|
|
14 |
A' |
1269 |
1227 |
50.25 |
|
|
|
15 |
A' |
1203 |
1163 |
7.19 |
|
|
|
16 |
A' |
1131 |
1093 |
6.52 |
|
|
|
17 |
A' |
1075 |
1039 |
17.88 |
|
|
|
18 |
A' |
947 |
915 |
1.53 |
|
|
|
19 |
A' |
913 |
883 |
12.97 |
|
|
|
20 |
A' |
807 |
780 |
13.69 |
|
|
|
21 |
A' |
662 |
640 |
0.39 |
|
|
|
22 |
A' |
571 |
552 |
3.38 |
|
|
|
23 |
A' |
445 |
431 |
12.45 |
|
|
|
24 |
A" |
995 |
962 |
0.41 |
|
|
|
25 |
A" |
944 |
913 |
10.76 |
|
|
|
26 |
A" |
882 |
853 |
5.85 |
|
|
|
27 |
A" |
820 |
793 |
11.07 |
|
|
|
28 |
A" |
667 |
645 |
7.15 |
|
|
|
29 |
A" |
625 |
604 |
24.40 |
|
|
|
30 |
A" |
543 |
525 |
95.37 |
|
|
|
31 |
A" |
421 |
407 |
3.67 |
|
|
|
32 |
A" |
248 |
239 |
0.70 |
|
|
|
33 |
A" |
232 |
224 |
4.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20835.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 20143.3 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.303 |
|
|
|
2 |
C |
0.113 |
|
|
|
3 |
N |
-0.306 |
|
|
|
4 |
C |
0.361 |
|
|
|
5 |
C |
-0.094 |
|
|
|
6 |
C |
0.136 |
|
|
|
7 |
N |
-0.311 |
|
|
|
8 |
C |
0.183 |
|
|
|
9 |
N |
-0.390 |
|
|
|
10 |
H |
0.120 |
|
|
|
11 |
H |
0.126 |
|
|
|
12 |
H |
0.124 |
|
|
|
13 |
H |
0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.205 |
2.955 |
0.000 |
3.687 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.410 |
6.123 |
0.000 |
y |
6.123 |
-47.462 |
0.000 |
z |
0.000 |
0.000 |
-51.767 |
|
Traceless |
| x | y | z |
x |
-0.795 |
6.123 |
0.000 |
y |
6.123 |
3.626 |
0.000 |
z |
0.000 |
0.000 |
-2.831 |
|
Polar |
3z2-r2 | -5.663 |
x2-y2 | -2.947 |
xy | 6.123 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
15.174 |
1.419 |
0.000 |
y |
1.419 |
11.809 |
0.000 |
z |
0.000 |
0.000 |
5.083 |
<r2> (average value of r
2) Å
2
<r2> |
254.098 |
(<r2>)1/2 |
15.940 |