Vibrational Frequencies calculated at B3LYP/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' |
3218 |
3111 |
2.52 |
|
|
|
2 |
A' |
3170 |
3064 |
4.97 |
|
|
|
3 |
A' |
3094 |
2991 |
237.82 |
|
|
|
4 |
A' |
2965 |
2866 |
118.42 |
|
|
|
5 |
A' |
1700 |
1644 |
201.37 |
|
|
|
6 |
A' |
1634 |
1580 |
269.40 |
|
|
|
7 |
A' |
1482 |
1433 |
51.42 |
|
|
|
8 |
A' |
1409 |
1362 |
15.27 |
|
|
|
9 |
A' |
1397 |
1350 |
96.19 |
|
|
|
10 |
A' |
1291 |
1248 |
153.57 |
|
|
|
11 |
A' |
1119 |
1082 |
10.73 |
|
|
|
12 |
A' |
1005 |
972 |
44.45 |
|
|
|
13 |
A' |
899 |
869 |
6.59 |
|
|
|
14 |
A' |
525 |
507 |
17.84 |
|
|
|
15 |
A' |
285 |
276 |
8.72 |
|
|
|
16 |
A" |
1046 |
1011 |
13.75 |
|
|
|
17 |
A" |
1018 |
984 |
17.75 |
|
|
|
18 |
A" |
945 |
914 |
58.58 |
|
|
|
19 |
A" |
789 |
763 |
33.95 |
|
|
|
20 |
A" |
398 |
384 |
5.58 |
|
|
|
21 |
A" |
291 |
281 |
3.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14840.4 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 14344.8 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.238 |
|
|
|
2 |
C |
0.128 |
|
|
|
3 |
C |
0.090 |
|
|
|
4 |
O |
-0.338 |
|
|
|
5 |
O |
-0.249 |
|
|
|
6 |
H |
0.245 |
|
|
|
7 |
H |
0.130 |
|
|
|
8 |
H |
0.091 |
|
|
|
9 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.671 |
2.513 |
0.000 |
2.601 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.950 |
0.617 |
0.000 |
y |
0.617 |
-28.628 |
0.000 |
z |
0.000 |
0.000 |
-30.143 |
|
Traceless |
| x | y | z |
x |
0.435 |
0.617 |
0.000 |
y |
0.617 |
0.919 |
0.000 |
z |
0.000 |
0.000 |
-1.353 |
|
Polar |
3z2-r2 | -2.707 |
x2-y2 | -0.322 |
xy | 0.617 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.482 |
0.281 |
0.000 |
y |
0.281 |
6.739 |
0.000 |
z |
0.000 |
0.000 |
3.545 |
<r2> (average value of r
2) Å
2
<r2> |
101.089 |
(<r2>)1/2 |
10.054 |