Vibrational Frequencies calculated at B3LYP/CEP-121G
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' |
3638 |
3545 |
38.09 |
|
|
|
2 |
A' |
3174 |
3093 |
9.75 |
|
|
|
3 |
A' |
3147 |
3067 |
5.67 |
|
|
|
4 |
A' |
3092 |
3013 |
23.84 |
|
|
|
5 |
A' |
2982 |
2906 |
23.60 |
|
|
|
6 |
A' |
1699 |
1656 |
291.73 |
|
|
|
7 |
A' |
1636 |
1594 |
150.69 |
|
|
|
8 |
A' |
1506 |
1468 |
16.30 |
|
|
|
9 |
A' |
1436 |
1399 |
10.03 |
|
|
|
10 |
A' |
1352 |
1317 |
61.16 |
|
|
|
11 |
A' |
1328 |
1294 |
24.95 |
|
|
|
12 |
A' |
1307 |
1273 |
2.45 |
|
|
|
13 |
A' |
1160 |
1130 |
121.60 |
|
|
|
14 |
A' |
1103 |
1075 |
118.09 |
|
|
|
15 |
A' |
963 |
939 |
36.08 |
|
|
|
16 |
A' |
848 |
826 |
35.96 |
|
|
|
17 |
A' |
592 |
577 |
48.94 |
|
|
|
18 |
A' |
487 |
474 |
6.10 |
|
|
|
19 |
A' |
377 |
368 |
5.31 |
|
|
|
20 |
A' |
188 |
184 |
0.73 |
|
|
|
21 |
A" |
3047 |
2969 |
25.56 |
|
|
|
22 |
A" |
1500 |
1462 |
12.86 |
|
|
|
23 |
A" |
1092 |
1064 |
1.78 |
|
|
|
24 |
A" |
1013 |
987 |
49.60 |
|
|
|
25 |
A" |
862 |
840 |
6.46 |
|
|
|
26 |
A" |
666 |
649 |
41.33 |
|
|
|
27 |
A" |
564 |
549 |
138.26 |
|
|
|
28 |
A" |
203 |
197 |
0.19 |
|
|
|
29 |
A" |
189 |
184 |
0.54 |
|
|
|
30 |
A" |
114 |
111 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20631.4 cm
-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 20105.3 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 B3LYP/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.052 |
|
|
|
2 |
C |
-0.108 |
|
|
|
3 |
C |
0.047 |
|
|
|
4 |
C |
-0.613 |
|
|
|
5 |
O |
-0.381 |
|
|
|
6 |
O |
-0.156 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.184 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.172 |
|
|
|
11 |
H |
0.172 |
|
|
|
12 |
H |
0.376 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.107 |
-0.229 |
0.000 |
3.115 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.023 |
5.395 |
0.000 |
y |
5.395 |
-31.039 |
0.000 |
z |
0.000 |
0.000 |
-36.873 |
|
Traceless |
| x | y | z |
x |
-5.067 |
5.395 |
0.000 |
y |
5.395 |
6.909 |
0.000 |
z |
0.000 |
0.000 |
-1.842 |
|
Polar |
3z2-r2 | -3.685 |
x2-y2 | -7.984 |
xy | 5.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.162 |
0.832 |
0.000 |
y |
0.832 |
7.619 |
0.000 |
z |
0.000 |
0.000 |
4.547 |
<r2> (average value of r
2) Å
2
<r2> |
166.216 |
(<r2>)1/2 |
12.892 |