Vibrational Frequencies calculated at PBE1PBE/6-31G(2df,p)
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 |
3647 |
3490 |
1.48 |
|
|
|
2 |
A |
3548 |
3395 |
2.27 |
|
|
|
3 |
A |
3164 |
3028 |
0.06 |
|
|
|
4 |
A |
1790 |
1713 |
0.20 |
|
|
|
5 |
A |
1644 |
1573 |
21.11 |
|
|
|
6 |
A |
1336 |
1278 |
0.67 |
|
|
|
7 |
A |
1299 |
1243 |
0.03 |
|
|
|
8 |
A |
1047 |
1002 |
0.55 |
|
|
|
9 |
A |
954 |
913 |
47.88 |
|
|
|
10 |
A |
824 |
789 |
131.48 |
|
|
|
11 |
A |
560 |
535 |
1.21 |
|
|
|
12 |
A |
340 |
326 |
0.58 |
|
|
|
13 |
A |
256 |
245 |
16.32 |
|
|
|
14 |
B |
3646 |
3489 |
5.06 |
|
|
|
15 |
B |
3546 |
3393 |
0.65 |
|
|
|
16 |
B |
3166 |
3030 |
45.80 |
|
|
|
17 |
B |
1651 |
1580 |
46.64 |
|
|
|
18 |
B |
1395 |
1335 |
10.52 |
|
|
|
19 |
B |
1209 |
1157 |
91.05 |
|
|
|
20 |
B |
1126 |
1078 |
0.64 |
|
|
|
21 |
B |
828 |
792 |
103.07 |
|
|
|
22 |
B |
754 |
722 |
315.61 |
|
|
|
23 |
B |
354 |
339 |
47.67 |
|
|
|
24 |
B |
257 |
246 |
83.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19169.0 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 18344.8 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 PBE1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
C |
-0.054 |
|
|
|
3 |
N |
-0.568 |
|
|
|
4 |
N |
-0.568 |
|
|
|
5 |
H |
0.107 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.256 |
|
|
|
8 |
H |
0.256 |
|
|
|
9 |
H |
0.259 |
|
|
|
10 |
H |
0.259 |
|
|
|
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 |
2.119 |
2.119 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.381 |
-1.536 |
0.000 |
y |
-1.536 |
-22.271 |
0.000 |
z |
0.000 |
0.000 |
-27.443 |
|
Traceless |
| x | y | z |
x |
4.476 |
-1.536 |
0.000 |
y |
-1.536 |
1.641 |
0.000 |
z |
0.000 |
0.000 |
-6.117 |
|
Polar |
3z2-r2 | -12.235 |
x2-y2 | 1.890 |
xy | -1.536 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.331 |
0.064 |
0.000 |
y |
0.064 |
8.575 |
0.000 |
z |
0.000 |
0.000 |
3.193 |
<r2> (average value of r
2) Å
2
<r2> |
96.951 |
(<r2>)1/2 |
9.846 |