Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3213 |
3179 |
0.61 |
124.37 |
0.13 |
0.22 |
2 |
A' |
3189 |
3156 |
0.28 |
60.44 |
0.68 |
0.81 |
3 |
A' |
3166 |
3134 |
2.23 |
93.05 |
0.40 |
0.57 |
4 |
A' |
1552 |
1535 |
7.41 |
2.20 |
0.06 |
0.12 |
5 |
A' |
1429 |
1414 |
27.72 |
25.95 |
0.33 |
0.50 |
6 |
A' |
1360 |
1346 |
3.56 |
3.12 |
0.11 |
0.20 |
7 |
A' |
1205 |
1193 |
5.16 |
12.31 |
0.19 |
0.32 |
8 |
A' |
1112 |
1101 |
23.06 |
4.12 |
0.60 |
0.75 |
9 |
A' |
1095 |
1084 |
6.67 |
9.57 |
0.12 |
0.21 |
10 |
A' |
1020 |
1009 |
10.34 |
3.80 |
0.71 |
0.83 |
11 |
A' |
905 |
895 |
7.09 |
3.99 |
0.67 |
0.80 |
12 |
A' |
891 |
882 |
0.40 |
1.06 |
0.55 |
0.71 |
13 |
A' |
833 |
824 |
21.29 |
5.28 |
0.16 |
0.28 |
14 |
A" |
852 |
843 |
7.38 |
1.43 |
0.75 |
0.86 |
15 |
A" |
813 |
805 |
0.82 |
0.02 |
0.75 |
0.86 |
16 |
A" |
748 |
740 |
60.54 |
0.69 |
0.75 |
0.86 |
17 |
A" |
630 |
623 |
1.77 |
0.33 |
0.75 |
0.86 |
18 |
A" |
594 |
588 |
14.35 |
0.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12302.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 12174.5 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 PBEPBEultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.398 |
|
|
|
2 |
C |
-0.016 |
|
|
|
3 |
C |
0.055 |
|
|
|
4 |
N |
-0.135 |
|
|
|
5 |
O |
-0.166 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.467 |
1.492 |
0.000 |
2.883 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.426 |
-2.534 |
0.000 |
y |
-2.534 |
-24.971 |
0.000 |
z |
0.000 |
0.000 |
-30.182 |
|
Traceless |
| x | y | z |
x |
-0.849 |
-2.534 |
0.000 |
y |
-2.534 |
4.333 |
0.000 |
z |
0.000 |
0.000 |
-3.484 |
|
Polar |
3z2-r2 | -6.968 |
x2-y2 | -3.455 |
xy | -2.534 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.348 |
-0.199 |
0.000 |
y |
-0.199 |
7.106 |
0.000 |
z |
0.000 |
0.000 |
2.993 |
<r2> (average value of r
2) Å
2
<r2> |
77.573 |
(<r2>)1/2 |
8.808 |