Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
3222 |
3172 |
1.22 |
|
|
|
2 |
A |
3198 |
3149 |
0.48 |
|
|
|
3 |
A |
3084 |
3037 |
8.08 |
|
|
|
4 |
A |
3043 |
2997 |
12.63 |
|
|
|
5 |
A |
2989 |
2943 |
19.20 |
|
|
|
6 |
A |
1562 |
1538 |
27.22 |
|
|
|
7 |
A |
1463 |
1441 |
12.20 |
|
|
|
8 |
A |
1454 |
1432 |
7.02 |
|
|
|
9 |
A |
1440 |
1418 |
12.86 |
|
|
|
10 |
A |
1402 |
1380 |
28.49 |
|
|
|
11 |
A |
1377 |
1355 |
3.38 |
|
|
|
12 |
A |
1263 |
1244 |
2.13 |
|
|
|
13 |
A |
1109 |
1092 |
16.74 |
|
|
|
14 |
A |
1052 |
1036 |
12.19 |
|
|
|
15 |
A |
1041 |
1025 |
1.31 |
|
|
|
16 |
A |
1010 |
995 |
2.52 |
|
|
|
17 |
A |
959 |
944 |
1.03 |
|
|
|
18 |
A |
910 |
896 |
0.75 |
|
|
|
19 |
A |
845 |
832 |
0.23 |
|
|
|
20 |
A |
827 |
814 |
21.54 |
|
|
|
21 |
A |
760 |
748 |
49.18 |
|
|
|
22 |
A |
648 |
638 |
0.07 |
|
|
|
23 |
A |
647 |
637 |
5.76 |
|
|
|
24 |
A |
596 |
587 |
3.62 |
|
|
|
25 |
A |
329 |
324 |
6.44 |
|
|
|
26 |
A |
263 |
259 |
5.03 |
|
|
|
27 |
A |
112 |
110 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18301.7 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 18021.6 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.388 |
|
|
|
2 |
H |
0.156 |
|
|
|
3 |
H |
0.141 |
|
|
|
4 |
H |
0.156 |
|
|
|
5 |
C |
-0.421 |
|
|
|
6 |
O |
-0.291 |
|
|
|
7 |
N |
-0.579 |
|
|
|
8 |
C |
0.717 |
|
|
|
9 |
C |
-0.206 |
|
|
|
10 |
H |
0.234 |
|
|
|
11 |
H |
0.482 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.641 |
2.886 |
0.001 |
2.956 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.902 |
-1.893 |
0.000 |
y |
-1.893 |
-36.854 |
-0.001 |
z |
0.000 |
-0.001 |
-36.300 |
|
Traceless |
| x | y | z |
x |
6.675 |
-1.893 |
0.000 |
y |
-1.893 |
-3.753 |
-0.001 |
z |
0.000 |
-0.001 |
-2.922 |
|
Polar |
3z2-r2 | -5.844 |
x2-y2 | 6.952 |
xy | -1.893 |
xz | 0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.024 |
-0.273 |
-0.000 |
y |
-0.273 |
8.962 |
0.000 |
z |
-0.000 |
0.000 |
6.106 |
<r2> (average value of r
2) Å
2
<r2> |
137.739 |
(<r2>)1/2 |
11.736 |