Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3059 |
3059 |
21.32 |
110.01 |
0.31 |
0.47 |
2 |
A1 |
2900 |
2900 |
69.48 |
371.74 |
0.02 |
0.03 |
3 |
A1 |
1434 |
1434 |
3.72 |
4.77 |
0.73 |
0.84 |
4 |
A1 |
1401 |
1401 |
0.00 |
4.24 |
0.74 |
0.85 |
5 |
A1 |
1208 |
1208 |
5.70 |
0.47 |
0.56 |
0.72 |
6 |
A1 |
919 |
919 |
34.58 |
7.12 |
0.36 |
0.53 |
7 |
A1 |
402 |
402 |
2.17 |
1.60 |
0.15 |
0.26 |
8 |
A2 |
2950 |
2950 |
0.00 |
29.31 |
0.75 |
0.86 |
9 |
A2 |
1398 |
1398 |
0.00 |
13.66 |
0.75 |
0.86 |
10 |
A2 |
1105 |
1105 |
0.00 |
2.02 |
0.75 |
0.86 |
11 |
A2 |
200 |
200 |
0.00 |
0.32 |
0.75 |
0.86 |
12 |
B1 |
2942 |
2942 |
138.15 |
125.96 |
0.75 |
0.86 |
13 |
B1 |
1409 |
1409 |
14.30 |
0.08 |
0.75 |
0.86 |
14 |
B1 |
1133 |
1133 |
5.94 |
0.05 |
0.75 |
0.86 |
15 |
B1 |
237 |
237 |
4.85 |
0.01 |
0.75 |
0.86 |
16 |
B2 |
3059 |
3059 |
26.95 |
74.21 |
0.75 |
0.86 |
17 |
B2 |
2887 |
2887 |
69.53 |
3.87 |
0.75 |
0.86 |
18 |
B2 |
1415 |
1415 |
13.22 |
2.00 |
0.75 |
0.86 |
19 |
B2 |
1373 |
1373 |
0.85 |
2.25 |
0.75 |
0.86 |
20 |
B2 |
1146 |
1146 |
102.96 |
0.37 |
0.75 |
0.86 |
21 |
B2 |
1077 |
1077 |
25.66 |
1.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16826.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16826.2 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 PBEPBE/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.512 |
|
|
|
2 |
C |
1.098 |
|
|
|
3 |
C |
1.098 |
|
|
|
4 |
H |
-0.329 |
|
|
|
5 |
H |
-0.329 |
|
|
|
6 |
H |
-0.256 |
|
|
|
7 |
H |
-0.256 |
|
|
|
8 |
H |
-0.256 |
|
|
|
9 |
H |
-0.256 |
|
|
|
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 |
-1.167 |
1.167 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.665 |
0.000 |
0.000 |
y |
0.000 |
-17.860 |
0.000 |
z |
0.000 |
0.000 |
-21.756 |
|
Traceless |
| x | y | z |
x |
-0.857 |
0.000 |
0.000 |
y |
0.000 |
3.351 |
0.000 |
z |
0.000 |
0.000 |
-2.494 |
|
Polar |
3z2-r2 | -4.988 |
x2-y2 | -2.805 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.028 |
0.000 |
0.000 |
y |
0.000 |
6.218 |
0.000 |
z |
0.000 |
0.000 |
5.123 |
<r2> (average value of r
2) Å
2
<r2> |
53.424 |
(<r2>)1/2 |
7.309 |