Vibrational Frequencies calculated at B3LYP/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' |
3683 |
3543 |
81.84 |
|
|
|
2 |
A' |
3309 |
3183 |
0.34 |
|
|
|
3 |
A' |
3255 |
3132 |
14.14 |
|
|
|
4 |
A' |
3230 |
3107 |
10.18 |
|
|
|
5 |
A' |
1642 |
1580 |
60.08 |
|
|
|
6 |
A' |
1599 |
1538 |
45.39 |
|
|
|
7 |
A' |
1499 |
1442 |
36.64 |
|
|
|
8 |
A' |
1473 |
1417 |
3.75 |
|
|
|
9 |
A' |
1432 |
1378 |
20.58 |
|
|
|
10 |
A' |
1413 |
1359 |
22.70 |
|
|
|
11 |
A' |
1364 |
1312 |
41.65 |
|
|
|
12 |
A' |
1311 |
1262 |
43.80 |
|
|
|
13 |
A' |
1287 |
1239 |
9.27 |
|
|
|
14 |
A' |
1263 |
1215 |
59.24 |
|
|
|
15 |
A' |
1198 |
1152 |
3.75 |
|
|
|
16 |
A' |
1116 |
1073 |
6.02 |
|
|
|
17 |
A' |
1090 |
1049 |
17.98 |
|
|
|
18 |
A' |
951 |
915 |
0.47 |
|
|
|
19 |
A' |
902 |
868 |
12.17 |
|
|
|
20 |
A' |
800 |
770 |
11.65 |
|
|
|
21 |
A' |
663 |
638 |
0.36 |
|
|
|
22 |
A' |
571 |
549 |
3.23 |
|
|
|
23 |
A' |
442 |
425 |
14.38 |
|
|
|
24 |
A" |
994 |
956 |
0.89 |
|
|
|
25 |
A" |
945 |
910 |
15.51 |
|
|
|
26 |
A" |
886 |
853 |
2.88 |
|
|
|
27 |
A" |
815 |
784 |
15.97 |
|
|
|
28 |
A" |
666 |
641 |
8.42 |
|
|
|
29 |
A" |
658 |
633 |
170.81 |
|
|
|
30 |
A" |
626 |
602 |
13.79 |
|
|
|
31 |
A" |
435 |
419 |
0.51 |
|
|
|
32 |
A" |
256 |
246 |
2.23 |
|
|
|
33 |
A" |
233 |
224 |
2.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21003.3 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20205.1 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.365 |
|
|
|
2 |
C |
0.101 |
|
|
|
3 |
N |
-0.332 |
|
|
|
4 |
C |
0.398 |
|
|
|
5 |
C |
0.106 |
|
|
|
6 |
C |
0.046 |
|
|
|
7 |
N |
-0.390 |
|
|
|
8 |
C |
0.259 |
|
|
|
9 |
N |
-0.692 |
|
|
|
10 |
H |
0.168 |
|
|
|
11 |
H |
0.173 |
|
|
|
12 |
H |
0.186 |
|
|
|
13 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.239 |
3.078 |
0.000 |
3.806 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.378 |
6.379 |
0.000 |
y |
6.379 |
-48.167 |
0.000 |
z |
0.000 |
0.000 |
-51.813 |
|
Traceless |
| x | y | z |
x |
-1.388 |
6.379 |
0.000 |
y |
6.379 |
3.428 |
0.000 |
z |
0.000 |
0.000 |
-2.040 |
|
Polar |
3z2-r2 | -4.081 |
x2-y2 | -3.210 |
xy | 6.379 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.614 |
1.371 |
0.000 |
y |
1.371 |
11.320 |
0.000 |
z |
0.000 |
0.000 |
3.823 |
<r2> (average value of r
2) Å
2
<r2> |
258.508 |
(<r2>)1/2 |
16.078 |