Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3296 |
3149 |
0.12 |
62.25 |
0.68 |
0.81 |
2 |
A' |
3201 |
3058 |
4.41 |
168.12 |
0.17 |
0.28 |
3 |
A' |
3184 |
3042 |
2.22 |
18.20 |
0.56 |
0.71 |
4 |
A' |
1708 |
1632 |
9.18 |
25.37 |
0.03 |
0.06 |
5 |
A' |
1647 |
1574 |
148.67 |
104.98 |
0.36 |
0.53 |
6 |
A' |
1416 |
1353 |
26.63 |
22.02 |
0.44 |
0.61 |
7 |
A' |
1287 |
1230 |
2.16 |
8.48 |
0.29 |
0.45 |
8 |
A' |
1168 |
1115 |
77.59 |
26.80 |
0.43 |
0.60 |
9 |
A' |
908 |
867 |
27.75 |
0.16 |
0.64 |
0.78 |
10 |
A' |
622 |
594 |
2.25 |
8.77 |
0.14 |
0.25 |
11 |
A' |
350 |
334 |
1.04 |
0.86 |
0.70 |
0.83 |
12 |
A" |
1013 |
968 |
31.46 |
4.15 |
0.75 |
0.86 |
13 |
A" |
1003 |
958 |
39.12 |
0.33 |
0.75 |
0.86 |
14 |
A" |
684 |
654 |
1.27 |
1.92 |
0.75 |
0.86 |
15 |
A" |
180 |
172 |
0.15 |
0.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10833.5 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10349.3 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.177 |
|
|
|
2 |
C |
-0.214 |
|
|
|
3 |
N |
-0.093 |
|
|
|
4 |
O |
-0.084 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.501 |
3.086 |
0.000 |
3.431 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.745 |
-0.033 |
0.000 |
y |
-0.033 |
-23.518 |
0.000 |
z |
0.000 |
0.000 |
-23.994 |
|
Traceless |
| x | y | z |
x |
1.011 |
-0.033 |
0.000 |
y |
-0.033 |
-0.148 |
0.000 |
z |
0.000 |
0.000 |
-0.863 |
|
Polar |
3z2-r2 | -1.726 |
x2-y2 | 0.772 |
xy | -0.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.232 |
2.221 |
0.000 |
y |
2.221 |
6.644 |
0.000 |
z |
0.000 |
0.000 |
3.216 |
<r2> (average value of r
2) Å
2
<r2> |
76.016 |
(<r2>)1/2 |
8.719 |