Vibrational Frequencies calculated at LSDA/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 |
A1 |
3148 |
3113 |
0.03 |
|
|
|
2 |
A1 |
3002 |
2969 |
5.03 |
|
|
|
3 |
A1 |
1806 |
1787 |
19.29 |
|
|
|
4 |
A1 |
1603 |
1586 |
8.56 |
|
|
|
5 |
A1 |
1323 |
1309 |
19.35 |
|
|
|
6 |
A1 |
1245 |
1232 |
124.76 |
|
|
|
7 |
A1 |
1020 |
1009 |
12.64 |
|
|
|
8 |
A1 |
862 |
853 |
1.13 |
|
|
|
9 |
A1 |
572 |
565 |
3.98 |
|
|
|
10 |
A1 |
381 |
377 |
14.35 |
|
|
|
11 |
A2 |
1085 |
1073 |
0.00 |
|
|
|
12 |
A2 |
986 |
976 |
0.00 |
|
|
|
13 |
A2 |
630 |
623 |
0.00 |
|
|
|
14 |
A2 |
232 |
229 |
0.00 |
|
|
|
15 |
B1 |
3046 |
3013 |
2.54 |
|
|
|
16 |
B1 |
928 |
918 |
27.89 |
|
|
|
17 |
B1 |
771 |
762 |
18.51 |
|
|
|
18 |
B1 |
411 |
407 |
2.14 |
|
|
|
19 |
B1 |
87 |
86 |
17.54 |
|
|
|
20 |
B2 |
3127 |
3093 |
0.00 |
|
|
|
21 |
B2 |
1775 |
1755 |
442.91 |
|
|
|
22 |
B2 |
1299 |
1285 |
20.01 |
|
|
|
23 |
B2 |
1183 |
1170 |
5.98 |
|
|
|
24 |
B2 |
1110 |
1098 |
1.69 |
|
|
|
25 |
B2 |
812 |
803 |
2.91 |
|
|
|
26 |
B2 |
685 |
678 |
3.54 |
|
|
|
27 |
B2 |
510 |
505 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16819.1 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 16635.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.234 |
|
|
|
2 |
C |
0.141 |
|
|
|
3 |
C |
0.141 |
|
|
|
4 |
C |
-0.127 |
|
|
|
5 |
C |
-0.127 |
|
|
|
6 |
O |
-0.200 |
|
|
|
7 |
O |
-0.200 |
|
|
|
8 |
H |
0.154 |
|
|
|
9 |
H |
0.154 |
|
|
|
10 |
H |
0.149 |
|
|
|
11 |
H |
0.149 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.618 |
1.618 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.360 |
0.000 |
0.000 |
y |
0.000 |
-54.193 |
0.000 |
z |
0.000 |
0.000 |
-34.339 |
|
Traceless |
| x | y | z |
x |
5.906 |
0.000 |
0.000 |
y |
0.000 |
-17.844 |
0.000 |
z |
0.000 |
0.000 |
11.938 |
|
Polar |
3z2-r2 | 23.875 |
x2-y2 | 15.833 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.171 |
0.000 |
0.000 |
y |
0.000 |
12.241 |
0.000 |
z |
0.000 |
0.000 |
9.182 |
<r2> (average value of r
2) Å
2
<r2> |
186.013 |
(<r2>)1/2 |
13.639 |