Vibrational Frequencies calculated at PBE1PBE/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' |
3309 |
3172 |
0.17 |
111.51 |
0.12 |
0.22 |
2 |
A' |
3286 |
3149 |
0.08 |
47.99 |
0.70 |
0.83 |
3 |
A' |
3265 |
3129 |
2.08 |
86.29 |
0.41 |
0.58 |
4 |
A' |
1630 |
1563 |
9.66 |
1.30 |
0.13 |
0.23 |
5 |
A' |
1498 |
1436 |
33.57 |
31.14 |
0.28 |
0.44 |
6 |
A' |
1424 |
1365 |
6.51 |
2.09 |
0.23 |
0.38 |
7 |
A' |
1266 |
1213 |
8.48 |
11.70 |
0.20 |
0.34 |
8 |
A' |
1176 |
1127 |
20.23 |
1.75 |
0.64 |
0.78 |
9 |
A' |
1145 |
1098 |
9.69 |
11.07 |
0.18 |
0.30 |
10 |
A' |
1057 |
1013 |
5.60 |
3.32 |
0.62 |
0.77 |
11 |
A' |
953 |
913 |
34.65 |
4.85 |
0.21 |
0.34 |
12 |
A' |
937 |
898 |
5.32 |
4.17 |
0.61 |
0.76 |
13 |
A' |
931 |
892 |
3.00 |
0.88 |
0.74 |
0.85 |
14 |
A" |
908 |
870 |
6.45 |
1.40 |
0.75 |
0.86 |
15 |
A" |
876 |
840 |
0.28 |
0.11 |
0.75 |
0.86 |
16 |
A" |
788 |
756 |
63.80 |
0.45 |
0.75 |
0.86 |
17 |
A" |
661 |
633 |
1.38 |
0.34 |
0.75 |
0.86 |
18 |
A" |
618 |
592 |
16.59 |
0.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12863.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 12329.5 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.450 |
|
|
|
2 |
C |
-0.004 |
|
|
|
3 |
C |
0.073 |
|
|
|
4 |
N |
-0.143 |
|
|
|
5 |
O |
-0.185 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.238 |
|
|
|
8 |
H |
0.248 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.549 |
1.535 |
0.000 |
2.976 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.338 |
-2.591 |
0.000 |
y |
-2.591 |
-24.727 |
0.000 |
z |
0.000 |
0.000 |
-30.087 |
|
Traceless |
| x | y | z |
x |
-0.931 |
-2.591 |
0.000 |
y |
-2.591 |
4.486 |
0.000 |
z |
0.000 |
0.000 |
-3.555 |
|
Polar |
3z2-r2 | -7.109 |
x2-y2 | -3.611 |
xy | -2.591 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.116 |
-0.220 |
0.000 |
y |
-0.220 |
6.729 |
0.000 |
z |
0.000 |
0.000 |
2.950 |
<r2> (average value of r
2) Å
2
<r2> |
76.113 |
(<r2>)1/2 |
8.724 |