Vibrational Frequencies calculated at PBEPBE/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 |
3533 |
3484 |
7.03 |
|
|
|
2 |
A |
3103 |
3060 |
2.55 |
|
|
|
3 |
A |
3033 |
2991 |
4.25 |
|
|
|
4 |
A |
2956 |
2916 |
0.44 |
|
|
|
5 |
A |
1750 |
1726 |
191.30 |
|
|
|
6 |
A |
1492 |
1472 |
20.77 |
|
|
|
7 |
A |
1461 |
1441 |
0.00 |
|
|
|
8 |
A |
1438 |
1419 |
4.63 |
|
|
|
9 |
A |
1392 |
1373 |
17.24 |
|
|
|
10 |
A |
1175 |
1159 |
0.50 |
|
|
|
11 |
A |
1145 |
1129 |
3.32 |
|
|
|
12 |
A |
1111 |
1096 |
5.75 |
|
|
|
13 |
A |
903 |
891 |
2.57 |
|
|
|
14 |
A |
512 |
505 |
28.39 |
|
|
|
15 |
A |
400 |
394 |
46.11 |
|
|
|
16 |
A |
229 |
226 |
1.94 |
|
|
|
17 |
A |
171 |
168 |
0.00 |
|
|
|
18 |
A |
93 |
92 |
0.79 |
|
|
|
19 |
B |
3528 |
3480 |
7.06 |
|
|
|
20 |
B |
3102 |
3060 |
0.33 |
|
|
|
21 |
B |
3033 |
2991 |
69.59 |
|
|
|
22 |
B |
2955 |
2914 |
157.30 |
|
|
|
23 |
B |
1531 |
1510 |
256.97 |
|
|
|
24 |
B |
1467 |
1447 |
19.81 |
|
|
|
25 |
B |
1453 |
1433 |
133.67 |
|
|
|
26 |
B |
1398 |
1379 |
3.46 |
|
|
|
27 |
B |
1215 |
1199 |
236.88 |
|
|
|
28 |
B |
1123 |
1107 |
8.76 |
|
|
|
29 |
B |
1104 |
1089 |
31.36 |
|
|
|
30 |
B |
1042 |
1028 |
0.55 |
|
|
|
31 |
B |
723 |
713 |
2.16 |
|
|
|
32 |
B |
699 |
690 |
28.17 |
|
|
|
33 |
B |
488 |
481 |
132.28 |
|
|
|
34 |
B |
333 |
328 |
52.63 |
|
|
|
35 |
B |
123 |
121 |
9.27 |
|
|
|
36 |
B |
93 |
92 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25652.4 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 25301.0 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 PBEPBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.693 |
|
|
|
2 |
O |
-0.502 |
|
|
|
3 |
N |
-0.531 |
|
|
|
4 |
N |
-0.531 |
|
|
|
5 |
C |
-0.235 |
|
|
|
6 |
C |
-0.235 |
|
|
|
7 |
H |
0.251 |
|
|
|
8 |
H |
0.251 |
|
|
|
9 |
H |
0.123 |
|
|
|
10 |
H |
0.123 |
|
|
|
11 |
H |
0.171 |
|
|
|
12 |
H |
0.171 |
|
|
|
13 |
H |
0.125 |
|
|
|
14 |
H |
0.125 |
|
|
|
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 |
-3.519 |
3.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.349 |
-1.787 |
0.000 |
y |
-1.787 |
-30.542 |
0.000 |
z |
0.000 |
0.000 |
-36.177 |
|
Traceless |
| x | y | z |
x |
-3.989 |
-1.787 |
0.000 |
y |
-1.787 |
6.220 |
0.000 |
z |
0.000 |
0.000 |
-2.231 |
|
Polar |
3z2-r2 | -4.463 |
x2-y2 | -6.806 |
xy | -1.787 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.166 |
-0.517 |
0.000 |
y |
-0.517 |
10.447 |
0.000 |
z |
0.000 |
0.000 |
7.315 |
<r2> (average value of r
2) Å
2
<r2> |
194.312 |
(<r2>)1/2 |
13.940 |