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' |
3125 |
3000 |
28.99 |
|
|
|
2 |
A' |
3064 |
2943 |
26.71 |
|
|
|
3 |
A' |
3049 |
2928 |
5.87 |
|
|
|
4 |
A' |
3047 |
2926 |
15.61 |
|
|
|
5 |
A' |
2369 |
2275 |
9.33 |
|
|
|
6 |
A' |
1538 |
1477 |
5.10 |
|
|
|
7 |
A' |
1523 |
1462 |
1.32 |
|
|
|
8 |
A' |
1500 |
1440 |
2.52 |
|
|
|
9 |
A' |
1446 |
1389 |
1.45 |
|
|
|
10 |
A' |
1404 |
1349 |
2.95 |
|
|
|
11 |
A' |
1322 |
1269 |
2.93 |
|
|
|
12 |
A' |
1123 |
1079 |
3.47 |
|
|
|
13 |
A' |
1051 |
1009 |
0.24 |
|
|
|
14 |
A' |
962 |
923 |
1.53 |
|
|
|
15 |
A' |
886 |
851 |
1.80 |
|
|
|
16 |
A' |
532 |
511 |
1.04 |
|
|
|
17 |
A' |
350 |
336 |
0.08 |
|
|
|
18 |
A' |
167 |
161 |
6.14 |
|
|
|
19 |
A" |
3120 |
2996 |
55.79 |
|
|
|
20 |
A" |
3098 |
2975 |
0.19 |
|
|
|
21 |
A" |
3080 |
2958 |
0.53 |
|
|
|
22 |
A" |
1531 |
1470 |
7.59 |
|
|
|
23 |
A" |
1341 |
1288 |
0.02 |
|
|
|
24 |
A" |
1275 |
1225 |
0.05 |
|
|
|
25 |
A" |
1144 |
1099 |
0.28 |
|
|
|
26 |
A" |
886 |
851 |
0.12 |
|
|
|
27 |
A" |
753 |
723 |
3.94 |
|
|
|
28 |
A" |
393 |
377 |
0.57 |
|
|
|
29 |
A" |
251 |
241 |
0.01 |
|
|
|
30 |
A" |
100 |
96 |
4.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22715.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 21813.9 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 |
-0.473 |
|
|
|
2 |
C |
0.347 |
|
|
|
3 |
C |
-0.334 |
|
|
|
4 |
C |
-0.257 |
|
|
|
5 |
C |
-0.447 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.159 |
|
|
|
11 |
H |
0.150 |
|
|
|
12 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.050 |
0.046 |
0.000 |
4.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.267 |
0.988 |
0.000 |
y |
0.988 |
-29.783 |
0.000 |
z |
0.000 |
0.000 |
-30.034 |
|
Traceless |
| x | y | z |
x |
-12.358 |
0.988 |
0.000 |
y |
0.988 |
6.368 |
0.000 |
z |
0.000 |
0.000 |
5.991 |
|
Polar |
3z2-r2 | 11.981 |
x2-y2 | -12.484 |
xy | 0.988 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.867 |
-0.267 |
0.000 |
y |
-0.267 |
5.631 |
0.000 |
z |
0.000 |
0.000 |
5.324 |
<r2> (average value of r
2) Å
2
<r2> |
160.207 |
(<r2>)1/2 |
12.657 |