Vibrational Frequencies calculated at SVWN/6-31G**
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' |
3631 |
3572 |
38.69 |
|
|
|
2 |
A' |
3429 |
3373 |
1.41 |
|
|
|
3 |
A' |
2982 |
2933 |
14.14 |
|
|
|
4 |
A' |
1838 |
1808 |
231.82 |
|
|
|
5 |
A' |
1617 |
1591 |
22.74 |
|
|
|
6 |
A' |
1403 |
1380 |
36.28 |
|
|
|
7 |
A' |
1384 |
1362 |
37.47 |
|
|
|
8 |
A' |
1270 |
1249 |
12.25 |
|
|
|
9 |
A' |
1174 |
1155 |
6.53 |
|
|
|
10 |
A' |
1141 |
1123 |
210.65 |
|
|
|
11 |
A' |
915 |
900 |
116.14 |
|
|
|
12 |
A' |
827 |
814 |
141.06 |
|
|
|
13 |
A' |
625 |
615 |
6.11 |
|
|
|
14 |
A' |
459 |
451 |
42.51 |
|
|
|
15 |
A' |
253 |
249 |
12.04 |
|
|
|
16 |
A" |
3507 |
3449 |
3.99 |
|
|
|
17 |
A" |
3024 |
2974 |
3.20 |
|
|
|
18 |
A" |
1334 |
1312 |
0.74 |
|
|
|
19 |
A" |
1132 |
1114 |
0.76 |
|
|
|
20 |
A" |
897 |
882 |
5.28 |
|
|
|
21 |
A" |
684 |
673 |
96.63 |
|
|
|
22 |
A" |
498 |
490 |
34.95 |
|
|
|
23 |
A" |
198 |
195 |
44.48 |
|
|
|
24 |
A" |
21 |
21 |
15.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17120.8 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 16841.7 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.430 |
|
|
|
2 |
O |
-0.407 |
|
|
|
3 |
O |
-0.436 |
|
|
|
4 |
C |
-0.247 |
|
|
|
5 |
N |
-0.582 |
|
|
|
6 |
H |
0.339 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.271 |
|
|
|
10 |
H |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.643 |
1.195 |
0.000 |
1.357 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.608 |
-2.297 |
0.000 |
y |
-2.297 |
-29.283 |
0.000 |
z |
0.000 |
0.000 |
-27.003 |
|
Traceless |
| x | y | z |
x |
-3.465 |
-2.297 |
0.000 |
y |
-2.297 |
0.023 |
0.000 |
z |
0.000 |
0.000 |
3.443 |
|
Polar |
3z2-r2 | 6.885 |
x2-y2 | -2.325 |
xy | -2.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.577 |
-0.327 |
0.000 |
y |
-0.327 |
5.873 |
0.000 |
z |
0.000 |
0.000 |
3.867 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |