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' |
3115 |
3057 |
3.50 |
|
|
|
2 |
A' |
3088 |
3030 |
10.75 |
|
|
|
3 |
A' |
3052 |
2995 |
6.69 |
|
|
|
4 |
A' |
2977 |
2921 |
4.08 |
|
|
|
5 |
A' |
2764 |
2712 |
116.80 |
|
|
|
6 |
A' |
1791 |
1758 |
246.26 |
|
|
|
7 |
A' |
1707 |
1675 |
63.02 |
|
|
|
8 |
A' |
1441 |
1414 |
24.65 |
|
|
|
9 |
A' |
1380 |
1354 |
2.55 |
|
|
|
10 |
A' |
1367 |
1342 |
14.46 |
|
|
|
11 |
A' |
1286 |
1262 |
4.82 |
|
|
|
12 |
A' |
1234 |
1211 |
8.88 |
|
|
|
13 |
A' |
1151 |
1129 |
45.27 |
|
|
|
14 |
A' |
1122 |
1101 |
7.91 |
|
|
|
15 |
A' |
925 |
908 |
32.51 |
|
|
|
16 |
A' |
534 |
524 |
8.10 |
|
|
|
17 |
A' |
454 |
445 |
2.95 |
|
|
|
18 |
A' |
203 |
199 |
5.37 |
|
|
|
19 |
A" |
3037 |
2980 |
3.32 |
|
|
|
20 |
A" |
1431 |
1404 |
13.46 |
|
|
|
21 |
A" |
1029 |
1009 |
0.06 |
|
|
|
22 |
A" |
999 |
981 |
3.73 |
|
|
|
23 |
A" |
970 |
952 |
31.01 |
|
|
|
24 |
A" |
774 |
760 |
0.29 |
|
|
|
25 |
A" |
307 |
301 |
7.11 |
|
|
|
26 |
A" |
207 |
203 |
0.85 |
|
|
|
27 |
A" |
130 |
128 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19236.3 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 18876.5 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 |
C |
-0.605 |
|
|
|
2 |
C |
-0.095 |
|
|
|
3 |
C |
-0.132 |
|
|
|
4 |
C |
0.143 |
|
|
|
5 |
O |
-0.368 |
|
|
|
6 |
H |
0.107 |
|
|
|
7 |
H |
0.168 |
|
|
|
8 |
H |
0.166 |
|
|
|
9 |
H |
0.199 |
|
|
|
10 |
H |
0.208 |
|
|
|
11 |
H |
0.208 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.627 |
-1.778 |
0.000 |
4.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.754 |
2.817 |
0.000 |
y |
2.817 |
-29.235 |
0.000 |
z |
0.000 |
0.000 |
-30.566 |
|
Traceless |
| x | y | z |
x |
-3.854 |
2.817 |
0.000 |
y |
2.817 |
2.925 |
0.000 |
z |
0.000 |
0.000 |
0.929 |
|
Polar |
3z2-r2 | 1.857 |
x2-y2 | -4.519 |
xy | 2.817 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.687 |
-1.859 |
0.000 |
y |
-1.859 |
7.200 |
0.000 |
z |
0.000 |
0.000 |
3.641 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |