Vibrational Frequencies calculated at B1B95/6-31G(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 |
3523 |
3374 |
0.72 |
|
|
|
2 |
A |
3265 |
3127 |
14.36 |
|
|
|
3 |
A |
3166 |
3032 |
5.56 |
|
|
|
4 |
A |
3089 |
2958 |
50.54 |
|
|
|
5 |
A |
1656 |
1585 |
12.17 |
|
|
|
6 |
A |
1505 |
1441 |
19.30 |
|
|
|
7 |
A |
1410 |
1350 |
18.08 |
|
|
|
8 |
A |
1253 |
1200 |
0.08 |
|
|
|
9 |
A |
1182 |
1132 |
7.03 |
|
|
|
10 |
A |
1065 |
1020 |
9.65 |
|
|
|
11 |
A |
1025 |
982 |
7.54 |
|
|
|
12 |
A |
851 |
815 |
66.06 |
|
|
|
13 |
A |
830 |
794 |
74.45 |
|
|
|
14 |
A |
769 |
736 |
3.14 |
|
|
|
15 |
A |
401 |
384 |
5.38 |
|
|
|
16 |
A |
3604 |
3452 |
0.91 |
|
|
|
17 |
A |
3252 |
3115 |
0.22 |
|
|
|
18 |
A |
3161 |
3027 |
18.58 |
|
|
|
19 |
A |
1444 |
1383 |
1.69 |
|
|
|
20 |
A |
1272 |
1218 |
1.28 |
|
|
|
21 |
A |
1192 |
1141 |
0.07 |
|
|
|
22 |
A |
1128 |
1081 |
0.41 |
|
|
|
23 |
A |
1069 |
1024 |
0.86 |
|
|
|
24 |
A |
924 |
885 |
8.77 |
|
|
|
25 |
A |
837 |
801 |
1.15 |
|
|
|
26 |
A |
395 |
379 |
6.74 |
|
|
|
27 |
A |
273 |
261 |
30.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21769.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20848.7 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.010 |
|
|
|
2 |
H |
0.082 |
|
|
|
3 |
N |
-0.542 |
|
|
|
4 |
C |
-0.262 |
|
|
|
5 |
C |
-0.262 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.239 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.119 |
|
|
|
10 |
H |
0.130 |
|
|
|
11 |
H |
0.130 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.684 |
1.018 |
0.000 |
1.226 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.099 |
0.648 |
0.000 |
y |
0.648 |
-22.973 |
0.000 |
z |
0.000 |
0.000 |
-24.260 |
|
Traceless |
| x | y | z |
x |
-2.483 |
0.648 |
0.000 |
y |
0.648 |
2.207 |
0.000 |
z |
0.000 |
0.000 |
0.276 |
|
Polar |
3z2-r2 | 0.551 |
x2-y2 | -3.126 |
xy | 0.648 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.435 |
0.547 |
0.000 |
y |
0.547 |
5.945 |
0.000 |
z |
0.000 |
0.000 |
5.645 |
<r2> (average value of r
2) Å
2
<r2> |
76.670 |
(<r2>)1/2 |
8.756 |