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 |
3033 |
2994 |
0.06 |
|
|
|
2 |
A |
2950 |
2912 |
0.72 |
|
|
|
3 |
A |
1489 |
1470 |
0.06 |
|
|
|
4 |
A |
1377 |
1359 |
5.70 |
|
|
|
5 |
A |
1192 |
1176 |
3.49 |
|
|
|
6 |
A |
1118 |
1104 |
0.92 |
|
|
|
7 |
A |
995 |
982 |
14.02 |
|
|
|
8 |
A |
914 |
902 |
91.63 |
|
|
|
9 |
A |
782 |
772 |
4.53 |
|
|
|
10 |
A |
716 |
707 |
3.09 |
|
|
|
11 |
A |
377 |
372 |
6.55 |
|
|
|
12 |
B |
3031 |
2992 |
41.79 |
|
|
|
13 |
B |
2948 |
2910 |
156.69 |
|
|
|
14 |
B |
1480 |
1461 |
1.21 |
|
|
|
15 |
B |
1337 |
1320 |
6.23 |
|
|
|
16 |
B |
1189 |
1173 |
4.30 |
|
|
|
17 |
B |
1115 |
1100 |
8.26 |
|
|
|
18 |
B |
1043 |
1029 |
160.76 |
|
|
|
19 |
B |
875 |
864 |
13.45 |
|
|
|
20 |
B |
685 |
676 |
0.94 |
|
|
|
21 |
B |
166 |
164 |
15.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14404.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14217.4 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 |
O |
-0.638 |
|
|
|
2 |
C |
0.541 |
|
|
|
3 |
C |
0.541 |
|
|
|
4 |
O |
-0.427 |
|
|
|
5 |
O |
-0.427 |
|
|
|
6 |
H |
0.111 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.095 |
|
|
|
9 |
H |
0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.076 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.690 |
0.138 |
0.000 |
y |
0.138 |
-23.519 |
0.000 |
z |
0.000 |
0.000 |
-34.068 |
|
Traceless |
| x | y | z |
x |
0.103 |
0.138 |
0.000 |
y |
0.138 |
7.860 |
0.000 |
z |
0.000 |
0.000 |
-7.964 |
|
Polar |
3z2-r2 | -15.927 |
x2-y2 | -5.171 |
xy | 0.138 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.129 |
0.227 |
0.000 |
y |
0.227 |
6.961 |
0.000 |
z |
0.000 |
0.000 |
5.492 |
<r2> (average value of r
2) Å
2
<r2> |
84.926 |
(<r2>)1/2 |
9.216 |