Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3202 |
3098 |
2.53 |
|
|
|
2 |
A1 |
3191 |
3087 |
8.24 |
|
|
|
3 |
A1 |
3173 |
3069 |
0.03 |
|
|
|
4 |
A1 |
2332 |
2257 |
34.77 |
|
|
|
5 |
A1 |
1641 |
1587 |
0.62 |
|
|
|
6 |
A1 |
1527 |
1478 |
8.25 |
|
|
|
7 |
A1 |
1219 |
1180 |
0.19 |
|
|
|
8 |
A1 |
1202 |
1163 |
0.98 |
|
|
|
9 |
A1 |
1051 |
1017 |
3.66 |
|
|
|
10 |
A1 |
1020 |
987 |
0.09 |
|
|
|
11 |
A1 |
774 |
748 |
1.96 |
|
|
|
12 |
A1 |
466 |
451 |
0.00 |
|
|
|
13 |
A2 |
1003 |
970 |
0.00 |
|
|
|
14 |
A2 |
865 |
837 |
0.00 |
|
|
|
15 |
A2 |
410 |
396 |
0.00 |
|
|
|
16 |
B1 |
1024 |
991 |
0.02 |
|
|
|
17 |
B1 |
954 |
923 |
2.80 |
|
|
|
18 |
B1 |
783 |
757 |
41.23 |
|
|
|
19 |
B1 |
706 |
683 |
31.77 |
|
|
|
20 |
B1 |
569 |
551 |
16.88 |
|
|
|
21 |
B1 |
391 |
378 |
0.62 |
|
|
|
22 |
B1 |
147 |
142 |
2.00 |
|
|
|
23 |
B2 |
3199 |
3095 |
6.51 |
|
|
|
24 |
B2 |
3183 |
3079 |
3.81 |
|
|
|
25 |
B2 |
1615 |
1563 |
0.95 |
|
|
|
26 |
B2 |
1480 |
1432 |
6.33 |
|
|
|
27 |
B2 |
1360 |
1316 |
0.87 |
|
|
|
28 |
B2 |
1320 |
1277 |
1.66 |
|
|
|
29 |
B2 |
1187 |
1148 |
0.21 |
|
|
|
30 |
B2 |
1105 |
1069 |
3.81 |
|
|
|
31 |
B2 |
640 |
619 |
0.16 |
|
|
|
32 |
B2 |
569 |
551 |
0.41 |
|
|
|
33 |
B2 |
168 |
162 |
4.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21736.8 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 21030.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.764 |
|
|
|
2 |
C |
0.664 |
|
|
|
3 |
C |
1.823 |
|
|
|
4 |
C |
-0.986 |
|
|
|
5 |
C |
-0.986 |
|
|
|
6 |
C |
-0.449 |
|
|
|
7 |
C |
-0.449 |
|
|
|
8 |
C |
-0.205 |
|
|
|
9 |
H |
-0.011 |
|
|
|
10 |
H |
-0.011 |
|
|
|
11 |
H |
0.496 |
|
|
|
12 |
H |
0.496 |
|
|
|
13 |
H |
0.382 |
|
|
|
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 |
-4.711 |
4.711 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.000 |
0.000 |
0.000 |
y |
0.000 |
-40.012 |
0.000 |
z |
0.000 |
0.000 |
-57.203 |
|
Traceless |
| x | y | z |
x |
-0.392 |
0.000 |
0.000 |
y |
0.000 |
13.090 |
0.000 |
z |
0.000 |
0.000 |
-12.698 |
|
Polar |
3z2-r2 | -25.395 |
x2-y2 | -8.988 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.506 |
0.000 |
0.000 |
y |
0.000 |
12.858 |
0.000 |
z |
0.000 |
0.000 |
18.310 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |