Vibrational Frequencies calculated at HSEh1PBE/aug-cc-pVTZ
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 |
3110 |
2991 |
16.40 |
247.46 |
0.06 |
0.11 |
2 |
A1 |
1542 |
1483 |
3.06 |
2.60 |
0.24 |
0.38 |
3 |
A1 |
1324 |
1273 |
16.70 |
30.37 |
0.11 |
0.21 |
4 |
A1 |
1157 |
1113 |
0.01 |
2.40 |
0.26 |
0.41 |
5 |
A1 |
925 |
890 |
72.18 |
7.72 |
0.70 |
0.82 |
6 |
A2 |
3186 |
3065 |
0.00 |
109.38 |
0.75 |
0.86 |
7 |
A2 |
1174 |
1129 |
0.00 |
0.73 |
0.75 |
0.86 |
8 |
A2 |
1054 |
1014 |
0.00 |
0.03 |
0.75 |
0.86 |
9 |
B1 |
3201 |
3079 |
37.42 |
21.71 |
0.75 |
0.86 |
10 |
B1 |
1178 |
1133 |
4.13 |
3.38 |
0.75 |
0.86 |
11 |
B1 |
819 |
787 |
0.25 |
2.78 |
0.75 |
0.86 |
12 |
B2 |
3102 |
2984 |
34.48 |
9.90 |
0.75 |
0.86 |
13 |
B2 |
1499 |
1442 |
0.36 |
3.38 |
0.75 |
0.86 |
14 |
B2 |
1166 |
1122 |
0.30 |
0.24 |
0.75 |
0.86 |
15 |
B2 |
894 |
859 |
11.18 |
3.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12665.8 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12182.0 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 HSEh1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.538 |
|
|
|
2 |
C |
-0.324 |
|
|
|
3 |
C |
-0.324 |
|
|
|
4 |
H |
0.297 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.297 |
|
|
|
7 |
H |
0.297 |
|
|
|
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 |
-1.839 |
1.839 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.366 |
0.000 |
0.000 |
y |
0.000 |
-16.485 |
0.000 |
z |
0.000 |
0.000 |
-20.898 |
|
Traceless |
| x | y | z |
x |
1.325 |
0.000 |
0.000 |
y |
0.000 |
2.647 |
0.000 |
z |
0.000 |
0.000 |
-3.973 |
|
Polar |
3z2-r2 | -7.945 |
x2-y2 | -0.881 |
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 |
3.934 |
0.000 |
0.000 |
y |
0.000 |
4.807 |
0.000 |
z |
0.000 |
0.000 |
3.923 |
<r2> (average value of r
2) Å
2
<r2> |
36.290 |
(<r2>)1/2 |
6.024 |