Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
3534 |
3403 |
0.64 |
|
|
|
2 |
A |
3110 |
2994 |
3.46 |
|
|
|
3 |
A |
3065 |
2951 |
4.38 |
|
|
|
4 |
A |
2983 |
2872 |
138.39 |
|
|
|
5 |
A |
1578 |
1520 |
1.61 |
|
|
|
6 |
A |
1533 |
1475 |
1.20 |
|
|
|
7 |
A |
1501 |
1445 |
0.03 |
|
|
|
8 |
A |
1457 |
1402 |
0.12 |
|
|
|
9 |
A |
1276 |
1228 |
13.82 |
|
|
|
10 |
A |
1151 |
1108 |
1.21 |
|
|
|
11 |
A |
1142 |
1100 |
0.20 |
|
|
|
12 |
A |
946 |
911 |
17.22 |
|
|
|
13 |
A |
735 |
708 |
167.07 |
|
|
|
14 |
A |
340 |
327 |
10.42 |
|
|
|
15 |
A |
304 |
292 |
0.51 |
|
|
|
16 |
A |
189 |
182 |
0.36 |
|
|
|
17 |
B |
3552 |
3420 |
2.10 |
|
|
|
18 |
B |
3110 |
2994 |
65.40 |
|
|
|
19 |
B |
3066 |
2952 |
85.04 |
|
|
|
20 |
B |
2967 |
2856 |
13.37 |
|
|
|
21 |
B |
1537 |
1480 |
12.31 |
|
|
|
22 |
B |
1497 |
1441 |
18.98 |
|
|
|
23 |
B |
1482 |
1427 |
1.74 |
|
|
|
24 |
B |
1442 |
1388 |
1.29 |
|
|
|
25 |
B |
1181 |
1137 |
5.98 |
|
|
|
26 |
B |
1141 |
1099 |
15.60 |
|
|
|
27 |
B |
1031 |
993 |
0.05 |
|
|
|
28 |
B |
756 |
728 |
39.27 |
|
|
|
29 |
B |
508 |
489 |
3.09 |
|
|
|
30 |
B |
223 |
215 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24168.0 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 23266.5 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.432 |
|
|
|
2 |
N |
-0.432 |
|
|
|
3 |
C |
-0.528 |
|
|
|
4 |
C |
-0.528 |
|
|
|
5 |
H |
0.320 |
|
|
|
6 |
H |
0.320 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.200 |
|
|
|
9 |
H |
0.218 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.200 |
|
|
|
12 |
H |
0.218 |
|
|
|
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 |
1.479 |
1.479 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.843 |
-1.915 |
0.000 |
y |
-1.915 |
-25.879 |
0.000 |
z |
0.000 |
0.000 |
-29.578 |
|
Traceless |
| x | y | z |
x |
3.885 |
-1.915 |
0.000 |
y |
-1.915 |
0.832 |
0.000 |
z |
0.000 |
0.000 |
-4.717 |
|
Polar |
3z2-r2 | -9.435 |
x2-y2 | 2.036 |
xy | -1.915 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.304 |
-0.189 |
0.000 |
y |
-0.189 |
6.766 |
0.000 |
z |
0.000 |
0.000 |
5.404 |
<r2> (average value of r
2) Å
2
<r2> |
91.543 |
(<r2>)1/2 |
9.568 |