Vibrational Frequencies calculated at LSDA/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 |
3210 |
3150 |
2.77 |
|
|
|
2 |
A |
3177 |
3118 |
2.53 |
|
|
|
3 |
A |
3069 |
3012 |
21.10 |
|
|
|
4 |
A |
3030 |
2974 |
17.53 |
|
|
|
5 |
A |
2962 |
2906 |
52.85 |
|
|
|
6 |
A |
2947 |
2892 |
30.75 |
|
|
|
7 |
A |
1675 |
1644 |
52.23 |
|
|
|
8 |
A |
1470 |
1442 |
2.01 |
|
|
|
9 |
A |
1449 |
1422 |
1.29 |
|
|
|
10 |
A |
1379 |
1353 |
5.16 |
|
|
|
11 |
A |
1304 |
1280 |
3.17 |
|
|
|
12 |
A |
1265 |
1241 |
5.95 |
|
|
|
13 |
A |
1214 |
1192 |
23.39 |
|
|
|
14 |
A |
1195 |
1173 |
48.39 |
|
|
|
15 |
A |
1150 |
1129 |
38.68 |
|
|
|
16 |
A |
1089 |
1069 |
4.96 |
|
|
|
17 |
A |
1041 |
1022 |
3.62 |
|
|
|
18 |
A |
1018 |
999 |
11.29 |
|
|
|
19 |
A |
963 |
945 |
11.34 |
|
|
|
20 |
A |
945 |
928 |
32.38 |
|
|
|
21 |
A |
870 |
854 |
4.05 |
|
|
|
22 |
A |
848 |
832 |
1.88 |
|
|
|
23 |
A |
829 |
813 |
7.07 |
|
|
|
24 |
A |
686 |
674 |
33.51 |
|
|
|
25 |
A |
651 |
639 |
1.22 |
|
|
|
26 |
A |
455 |
446 |
23.92 |
|
|
|
27 |
A |
177 |
174 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20034.4 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19659.8 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 LSDA/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.156 |
|
|
|
2 |
C |
-0.205 |
|
|
|
3 |
H |
0.170 |
|
|
|
4 |
C |
0.075 |
|
|
|
5 |
O |
-0.383 |
|
|
|
6 |
H |
0.180 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
C |
-0.392 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.176 |
|
|
|
11 |
C |
-0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.777 |
0.726 |
0.144 |
1.073 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.609 |
1.416 |
0.093 |
y |
1.416 |
-30.534 |
-0.190 |
z |
0.093 |
-0.190 |
-30.794 |
|
Traceless |
| x | y | z |
x |
4.055 |
1.416 |
0.093 |
y |
1.416 |
-1.833 |
-0.190 |
z |
0.093 |
-0.190 |
-2.223 |
|
Polar |
3z2-r2 | -4.446 |
x2-y2 | 3.925 |
xy | 1.416 |
xz | 0.093 |
yz | -0.190 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.135 |
-0.136 |
0.072 |
y |
-0.136 |
7.007 |
-0.004 |
z |
0.072 |
-0.004 |
4.453 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |