Vibrational Frequencies calculated at PBEPBE/3-21G
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' |
3080 |
3052 |
14.79 |
|
|
|
2 |
A' |
3003 |
2976 |
13.27 |
|
|
|
3 |
A' |
2959 |
2932 |
17.65 |
|
|
|
4 |
A' |
2792 |
2767 |
157.31 |
|
|
|
5 |
A' |
1685 |
1669 |
69.40 |
|
|
|
6 |
A' |
1517 |
1503 |
9.16 |
|
|
|
7 |
A' |
1452 |
1439 |
23.83 |
|
|
|
8 |
A' |
1419 |
1406 |
15.42 |
|
|
|
9 |
A' |
1393 |
1380 |
4.05 |
|
|
|
10 |
A' |
1314 |
1302 |
13.37 |
|
|
|
11 |
A' |
1090 |
1080 |
18.50 |
|
|
|
12 |
A' |
999 |
990 |
0.64 |
|
|
|
13 |
A' |
836 |
829 |
23.92 |
|
|
|
14 |
A' |
666 |
660 |
1.37 |
|
|
|
15 |
A' |
260 |
258 |
9.76 |
|
|
|
16 |
A" |
3076 |
3048 |
16.19 |
|
|
|
17 |
A" |
2987 |
2960 |
4.92 |
|
|
|
18 |
A" |
1517 |
1503 |
9.94 |
|
|
|
19 |
A" |
1275 |
1263 |
0.14 |
|
|
|
20 |
A" |
1130 |
1119 |
1.15 |
|
|
|
21 |
A" |
905 |
897 |
2.42 |
|
|
|
22 |
A" |
674 |
668 |
9.05 |
|
|
|
23 |
A" |
235 |
233 |
0.15 |
|
|
|
24 |
A" |
108 |
107 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18185.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 18020.2 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.588 |
|
|
|
2 |
C |
-0.534 |
|
|
|
3 |
C |
0.231 |
|
|
|
4 |
O |
-0.382 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.221 |
|
|
|
7 |
H |
0.221 |
|
|
|
8 |
H |
0.234 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.044 |
2.317 |
0.000 |
2.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.150 |
-1.482 |
0.000 |
y |
-1.482 |
-27.760 |
0.000 |
z |
0.000 |
0.000 |
-24.219 |
|
Traceless |
| x | y | z |
x |
1.840 |
-1.482 |
0.000 |
y |
-1.482 |
-3.576 |
0.000 |
z |
0.000 |
0.000 |
1.736 |
|
Polar |
3z2-r2 | 3.472 |
x2-y2 | 3.611 |
xy | -1.482 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.261 |
0.006 |
0.000 |
y |
0.006 |
5.426 |
0.000 |
z |
0.000 |
0.000 |
3.672 |
<r2> (average value of r
2) Å
2
<r2> |
84.875 |
(<r2>)1/2 |
9.213 |