Vibrational Frequencies calculated at PBEPBE/6-311G*
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' |
3588 |
3550 |
50.97 |
|
|
|
2 |
A' |
3201 |
3168 |
2.97 |
|
|
|
3 |
A' |
3182 |
3149 |
4.97 |
|
|
|
4 |
A' |
3169 |
3136 |
5.21 |
|
|
|
5 |
A' |
1527 |
1511 |
5.15 |
|
|
|
6 |
A' |
1452 |
1437 |
5.28 |
|
|
|
7 |
A' |
1400 |
1386 |
10.76 |
|
|
|
8 |
A' |
1344 |
1330 |
3.61 |
|
|
|
9 |
A' |
1247 |
1234 |
3.24 |
|
|
|
10 |
A' |
1156 |
1144 |
0.59 |
|
|
|
11 |
A' |
1124 |
1112 |
16.04 |
|
|
|
12 |
A' |
1031 |
1020 |
12.73 |
|
|
|
13 |
A' |
1022 |
1011 |
34.75 |
|
|
|
14 |
A' |
914 |
905 |
4.40 |
|
|
|
15 |
A' |
895 |
886 |
8.93 |
|
|
|
16 |
A" |
840 |
831 |
6.84 |
|
|
|
17 |
A" |
788 |
779 |
21.08 |
|
|
|
18 |
A" |
710 |
702 |
88.48 |
|
|
|
19 |
A" |
677 |
670 |
20.69 |
|
|
|
20 |
A" |
621 |
615 |
0.46 |
|
|
|
21 |
A" |
504 |
498 |
55.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15195.3 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 15037.3 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.211 |
|
|
|
2 |
C |
0.061 |
|
|
|
3 |
H |
0.190 |
|
|
|
4 |
C |
-0.416 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
C |
-0.026 |
|
|
|
7 |
N |
-0.174 |
|
|
|
8 |
H |
0.350 |
|
|
|
9 |
N |
-0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.028 |
0.995 |
0.000 |
2.259 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.568 |
2.443 |
0.000 |
y |
2.443 |
-21.973 |
0.000 |
z |
0.000 |
0.000 |
-32.003 |
|
Traceless |
| x | y | z |
x |
-2.580 |
2.443 |
0.000 |
y |
2.443 |
8.813 |
0.000 |
z |
0.000 |
0.000 |
-6.233 |
|
Polar |
3z2-r2 | -12.465 |
x2-y2 | -7.595 |
xy | 2.443 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.409 |
0.276 |
0.000 |
y |
0.276 |
7.490 |
0.000 |
z |
0.000 |
0.000 |
3.247 |
<r2> (average value of r
2) Å
2
<r2> |
80.680 |
(<r2>)1/2 |
8.982 |