Vibrational Frequencies calculated at BLYP/daug-cc-pVDZ
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' |
3042 |
3042 |
21.94 |
|
|
|
2 |
A' |
2973 |
2973 |
20.68 |
|
|
|
3 |
A' |
2927 |
2927 |
28.61 |
|
|
|
4 |
A' |
2769 |
2769 |
156.24 |
|
|
|
5 |
A' |
1711 |
1711 |
160.52 |
|
|
|
6 |
A' |
1436 |
1436 |
7.18 |
|
|
|
7 |
A' |
1386 |
1386 |
13.01 |
|
|
|
8 |
A' |
1363 |
1363 |
16.27 |
|
|
|
9 |
A' |
1348 |
1348 |
1.06 |
|
|
|
10 |
A' |
1299 |
1299 |
11.11 |
|
|
|
11 |
A' |
1068 |
1068 |
12.01 |
|
|
|
12 |
A' |
966 |
966 |
1.16 |
|
|
|
13 |
A' |
819 |
819 |
24.44 |
|
|
|
14 |
A' |
644 |
644 |
4.15 |
|
|
|
15 |
A' |
244 |
244 |
7.81 |
|
|
|
16 |
A" |
3044 |
3044 |
22.90 |
|
|
|
17 |
A" |
2947 |
2947 |
10.22 |
|
|
|
18 |
A" |
1429 |
1429 |
6.54 |
|
|
|
19 |
A" |
1225 |
1225 |
0.46 |
|
|
|
20 |
A" |
1095 |
1095 |
0.69 |
|
|
|
21 |
A" |
865 |
865 |
1.26 |
|
|
|
22 |
A" |
637 |
637 |
3.17 |
|
|
|
23 |
A" |
216 |
216 |
0.61 |
|
|
|
24 |
A" |
128 |
128 |
1.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17789.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17789.7 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 BLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.320 |
|
|
|
2 |
C |
1.724 |
|
|
|
3 |
C |
0.955 |
|
|
|
4 |
O |
-0.470 |
|
|
|
5 |
H |
-0.501 |
|
|
|
6 |
H |
-0.389 |
|
|
|
7 |
H |
-0.389 |
|
|
|
8 |
H |
-0.792 |
|
|
|
9 |
H |
-0.792 |
|
|
|
10 |
H |
-0.667 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.075 |
2.731 |
0.000 |
2.732 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.057 |
-1.621 |
0.000 |
y |
-1.621 |
-29.408 |
0.000 |
z |
0.000 |
0.000 |
-24.907 |
|
Traceless |
| x | y | z |
x |
2.101 |
-1.621 |
0.000 |
y |
-1.621 |
-4.427 |
0.000 |
z |
0.000 |
0.000 |
2.326 |
|
Polar |
3z2-r2 | 4.652 |
x2-y2 | 4.351 |
xy | -1.621 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.483 |
0.072 |
0.000 |
y |
0.072 |
7.453 |
0.000 |
z |
0.000 |
0.000 |
5.410 |
<r2> (average value of r
2) Å
2
<r2> |
87.308 |
(<r2>)1/2 |
9.344 |