Vibrational Frequencies calculated at PBEPBEultrafine/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 |
A' |
3164 |
3142 |
6.43 |
|
|
|
2 |
A' |
3093 |
3072 |
6.60 |
|
|
|
3 |
A' |
3077 |
3055 |
5.00 |
|
|
|
4 |
A' |
3071 |
3050 |
7.28 |
|
|
|
5 |
A' |
3044 |
3023 |
5.82 |
|
|
|
6 |
A' |
2765 |
2746 |
115.90 |
|
|
|
7 |
A' |
1701 |
1689 |
292.72 |
|
|
|
8 |
A' |
1634 |
1623 |
69.07 |
|
|
|
9 |
A' |
1596 |
1585 |
26.19 |
|
|
|
10 |
A' |
1408 |
1398 |
4.72 |
|
|
|
11 |
A' |
1359 |
1350 |
0.07 |
|
|
|
12 |
A' |
1282 |
1273 |
2.31 |
|
|
|
13 |
A' |
1273 |
1265 |
2.06 |
|
|
|
14 |
A' |
1221 |
1213 |
4.97 |
|
|
|
15 |
A' |
1162 |
1154 |
18.91 |
|
|
|
16 |
A' |
1103 |
1095 |
106.77 |
|
|
|
17 |
A' |
939 |
933 |
5.00 |
|
|
|
18 |
A' |
585 |
581 |
14.89 |
|
|
|
19 |
A' |
422 |
419 |
0.59 |
|
|
|
20 |
A' |
372 |
369 |
3.49 |
|
|
|
21 |
A' |
144 |
143 |
5.09 |
|
|
|
22 |
A" |
1020 |
1012 |
45.49 |
|
|
|
23 |
A" |
984 |
977 |
1.73 |
|
|
|
24 |
A" |
955 |
948 |
11.12 |
|
|
|
25 |
A" |
919 |
913 |
25.81 |
|
|
|
26 |
A" |
859 |
853 |
7.73 |
|
|
|
27 |
A" |
637 |
633 |
2.30 |
|
|
|
28 |
A" |
281 |
279 |
5.73 |
|
|
|
29 |
A" |
214 |
212 |
1.30 |
|
|
|
30 |
A" |
95 |
94 |
2.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20188.6 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 20049.3 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.109 |
|
|
|
2 |
O |
-0.235 |
|
|
|
3 |
C |
-0.098 |
|
|
|
4 |
C |
-0.055 |
|
|
|
5 |
C |
-0.052 |
|
|
|
6 |
C |
-0.225 |
|
|
|
7 |
H |
0.023 |
|
|
|
8 |
H |
0.106 |
|
|
|
9 |
H |
0.092 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.109 |
|
|
|
12 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.099 |
3.915 |
0.000 |
4.066 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.219 |
-2.890 |
0.000 |
y |
-2.890 |
-42.560 |
0.000 |
z |
0.000 |
0.000 |
-38.070 |
|
Traceless |
| x | y | z |
x |
7.096 |
-2.890 |
0.000 |
y |
-2.890 |
-6.916 |
0.000 |
z |
0.000 |
0.000 |
-0.180 |
|
Polar |
3z2-r2 | -0.361 |
x2-y2 | 9.341 |
xy | -2.890 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.593 |
3.300 |
0.000 |
y |
3.300 |
18.799 |
0.000 |
z |
0.000 |
0.000 |
4.913 |
<r2> (average value of r
2) Å
2
<r2> |
243.159 |
(<r2>)1/2 |
15.594 |