Vibrational Frequencies calculated at B97D3/3-21G
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 |
3207 |
3153 |
6.81 |
|
|
|
2 |
A |
3175 |
3121 |
1.41 |
|
|
|
3 |
A |
3130 |
3077 |
17.61 |
|
|
|
4 |
A |
3110 |
3057 |
5.09 |
|
|
|
5 |
A |
3081 |
3029 |
26.61 |
|
|
|
6 |
A |
3010 |
2959 |
26.68 |
|
|
|
7 |
A |
1693 |
1664 |
72.02 |
|
|
|
8 |
A |
1649 |
1621 |
28.85 |
|
|
|
9 |
A |
1531 |
1505 |
9.71 |
|
|
|
10 |
A |
1513 |
1487 |
8.33 |
|
|
|
11 |
A |
1458 |
1433 |
27.03 |
|
|
|
12 |
A |
1445 |
1421 |
23.41 |
|
|
|
13 |
A |
1326 |
1304 |
15.70 |
|
|
|
14 |
A |
1157 |
1138 |
0.53 |
|
|
|
15 |
A |
1139 |
1120 |
365.04 |
|
|
|
16 |
A |
1131 |
1112 |
0.01 |
|
|
|
17 |
A |
1087 |
1068 |
5.96 |
|
|
|
18 |
A |
1021 |
1004 |
31.32 |
|
|
|
19 |
A |
982 |
965 |
31.07 |
|
|
|
20 |
A |
949 |
933 |
22.94 |
|
|
|
21 |
A |
805 |
791 |
29.68 |
|
|
|
22 |
A |
804 |
790 |
6.70 |
|
|
|
23 |
A |
642 |
631 |
4.64 |
|
|
|
24 |
A |
526 |
517 |
0.00 |
|
|
|
25 |
A |
472 |
464 |
0.67 |
|
|
|
26 |
A |
327 |
321 |
20.60 |
|
|
|
27 |
A |
211 |
207 |
3.84 |
|
|
|
28 |
A |
208 |
205 |
4.71 |
|
|
|
29 |
A |
108 |
106 |
5.47 |
|
|
|
30 |
A |
77 |
76 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20486.0 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 20137.8 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.218 |
|
|
|
2 |
H |
0.223 |
|
|
|
3 |
H |
0.223 |
|
|
|
4 |
C |
-0.371 |
|
|
|
5 |
O |
-0.488 |
|
|
|
6 |
O |
-0.492 |
|
|
|
7 |
C |
0.626 |
|
|
|
8 |
H |
0.223 |
|
|
|
9 |
C |
-0.256 |
|
|
|
10 |
H |
0.210 |
|
|
|
11 |
H |
0.229 |
|
|
|
12 |
C |
-0.345 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.226 |
-1.176 |
-0.000 |
1.198 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.187 |
-0.934 |
0.000 |
y |
-0.934 |
-38.148 |
0.000 |
z |
0.000 |
0.000 |
-36.034 |
|
Traceless |
| x | y | z |
x |
11.904 |
-0.934 |
0.000 |
y |
-0.934 |
-7.538 |
0.000 |
z |
0.000 |
0.000 |
-4.366 |
|
Polar |
3z2-r2 | -8.732 |
x2-y2 | 12.961 |
xy | -0.934 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.757 |
0.499 |
-0.000 |
y |
0.499 |
6.347 |
0.000 |
z |
-0.000 |
0.000 |
3.131 |
<r2> (average value of r
2) Å
2
<r2> |
180.953 |
(<r2>)1/2 |
13.452 |