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' |
3406 |
3348 |
4.93 |
|
|
|
2 |
A' |
3213 |
3158 |
13.57 |
|
|
|
3 |
A' |
3157 |
3103 |
6.96 |
|
|
|
4 |
A' |
3116 |
3063 |
6.68 |
|
|
|
5 |
A' |
1654 |
1626 |
103.30 |
|
|
|
6 |
A' |
1467 |
1442 |
14.26 |
|
|
|
7 |
A' |
1373 |
1349 |
2.20 |
|
|
|
8 |
A' |
1335 |
1313 |
11.67 |
|
|
|
9 |
A' |
1071 |
1053 |
126.32 |
|
|
|
10 |
A' |
939 |
923 |
34.12 |
|
|
|
11 |
A' |
479 |
471 |
12.21 |
|
|
|
12 |
A" |
987 |
970 |
39.56 |
|
|
|
13 |
A" |
821 |
807 |
100.25 |
|
|
|
14 |
A" |
690 |
678 |
0.00 |
|
|
|
15 |
A" |
511 |
503 |
134.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12108.7 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 11902.8 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 |
C |
-0.473 |
|
|
|
2 |
C |
0.052 |
|
|
|
3 |
O |
-0.533 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.198 |
|
|
|
6 |
H |
0.223 |
|
|
|
7 |
H |
0.354 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.562 |
-0.961 |
0.000 |
1.113 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.956 |
1.403 |
0.000 |
y |
1.403 |
-13.847 |
0.000 |
z |
0.000 |
0.000 |
-20.428 |
|
Traceless |
| x | y | z |
x |
-2.818 |
1.403 |
0.000 |
y |
1.403 |
6.345 |
0.000 |
z |
0.000 |
0.000 |
-3.527 |
|
Polar |
3z2-r2 | -7.054 |
x2-y2 | -6.109 |
xy | 1.403 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.986 |
-0.094 |
0.000 |
y |
-0.094 |
3.702 |
0.000 |
z |
0.000 |
0.000 |
1.066 |
<r2> (average value of r
2) Å
2
<r2> |
47.020 |
(<r2>)1/2 |
6.857 |