Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3125 |
3084 |
6.09 |
|
|
|
2 |
A |
3058 |
3019 |
18.42 |
|
|
|
3 |
A |
3016 |
2977 |
21.73 |
|
|
|
4 |
A |
2967 |
2928 |
46.24 |
|
|
|
5 |
A |
2159 |
2131 |
623.27 |
|
|
|
6 |
A |
1481 |
1461 |
5.57 |
|
|
|
7 |
A |
1455 |
1436 |
5.21 |
|
|
|
8 |
A |
1390 |
1372 |
15.66 |
|
|
|
9 |
A |
1371 |
1353 |
0.60 |
|
|
|
10 |
A |
1128 |
1113 |
0.50 |
|
|
|
11 |
A |
1055 |
1042 |
9.79 |
|
|
|
12 |
A |
1031 |
1018 |
0.23 |
|
|
|
13 |
A |
883 |
872 |
3.16 |
|
|
|
14 |
A |
637 |
629 |
4.55 |
|
|
|
15 |
A |
513 |
507 |
25.11 |
|
|
|
16 |
A |
497 |
490 |
30.31 |
|
|
|
17 |
A |
204 |
201 |
1.52 |
|
|
|
18 |
A |
133 |
132 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13051.1 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 12881.5 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.630 |
|
|
|
2 |
C |
-0.208 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
O |
-0.621 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.115 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
H |
0.125 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.860 |
0.423 |
0.000 |
1.908 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.130 |
-0.863 |
0.000 |
y |
-0.863 |
-22.181 |
0.001 |
z |
0.000 |
0.001 |
-25.086 |
|
Traceless |
| x | y | z |
x |
-2.496 |
-0.863 |
0.000 |
y |
-0.863 |
3.427 |
0.001 |
z |
0.000 |
0.001 |
-0.931 |
|
Polar |
3z2-r2 | -1.862 |
x2-y2 | -3.949 |
xy | -0.863 |
xz | 0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.634 |
0.542 |
0.000 |
y |
0.542 |
5.185 |
0.000 |
z |
0.000 |
0.000 |
4.737 |
<r2> (average value of r
2) Å
2
<r2> |
87.471 |
(<r2>)1/2 |
9.353 |