Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3673 |
3621 |
27.32 |
|
|
|
2 |
A |
3535 |
3485 |
28.13 |
|
|
|
3 |
A |
3187 |
3142 |
5.78 |
|
|
|
4 |
A |
3096 |
3052 |
12.95 |
|
|
|
5 |
A |
3082 |
3038 |
19.17 |
|
|
|
6 |
A |
1727 |
1702 |
222.22 |
|
|
|
7 |
A |
1644 |
1620 |
33.21 |
|
|
|
8 |
A |
1588 |
1565 |
103.17 |
|
|
|
9 |
A |
1405 |
1385 |
69.95 |
|
|
|
10 |
A |
1324 |
1305 |
37.45 |
|
|
|
11 |
A |
1256 |
1238 |
98.19 |
|
|
|
12 |
A |
1086 |
1070 |
3.65 |
|
|
|
13 |
A |
1010 |
996 |
4.31 |
|
|
|
14 |
A |
989 |
975 |
33.29 |
|
|
|
15 |
A |
954 |
940 |
12.63 |
|
|
|
16 |
A |
794 |
782 |
17.81 |
|
|
|
17 |
A |
792 |
780 |
7.60 |
|
|
|
18 |
A |
607 |
598 |
5.59 |
|
|
|
19 |
A |
600 |
592 |
5.61 |
|
|
|
20 |
A |
459 |
453 |
5.06 |
|
|
|
21 |
A |
452 |
446 |
10.52 |
|
|
|
22 |
A |
276 |
272 |
6.78 |
|
|
|
23 |
A |
125 |
123 |
27.14 |
|
|
|
24 |
A |
63 |
62 |
172.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16861.7 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16620.6 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.210 |
|
|
|
2 |
C |
0.366 |
|
|
|
3 |
N |
-0.442 |
|
|
|
4 |
O |
-0.356 |
|
|
|
5 |
C |
-0.140 |
|
|
|
6 |
H |
0.088 |
|
|
|
7 |
H |
0.229 |
|
|
|
8 |
H |
0.222 |
|
|
|
9 |
H |
0.130 |
|
|
|
10 |
H |
0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.522 |
-3.473 |
0.163 |
3.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.003 |
2.979 |
-0.345 |
y |
2.979 |
-30.032 |
-0.180 |
z |
-0.345 |
-0.180 |
-31.667 |
|
Traceless |
| x | y | z |
x |
8.846 |
2.979 |
-0.345 |
y |
2.979 |
-3.197 |
-0.180 |
z |
-0.345 |
-0.180 |
-5.650 |
|
Polar |
3z2-r2 | -11.299 |
x2-y2 | 8.029 |
xy | 2.979 |
xz | -0.345 |
yz | -0.180 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.476 |
0.849 |
-0.000 |
y |
0.849 |
6.886 |
0.007 |
z |
-0.000 |
0.007 |
3.238 |
<r2> (average value of r
2) Å
2
<r2> |
116.138 |
(<r2>)1/2 |
10.777 |