Vibrational Frequencies calculated at HF/daug-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 |
A' |
3281 |
2968 |
40.03 |
|
|
|
2 |
A' |
3213 |
2906 |
63.97 |
|
|
|
3 |
A' |
1657 |
1499 |
0.23 |
|
|
|
4 |
A' |
1496 |
1353 |
0.49 |
|
|
|
5 |
A' |
1356 |
1226 |
4.89 |
|
|
|
6 |
A' |
1202 |
1088 |
40.29 |
|
|
|
7 |
A' |
1081 |
978 |
41.36 |
|
|
|
8 |
A' |
1027 |
929 |
9.07 |
|
|
|
9 |
A' |
931 |
842 |
0.43 |
|
|
|
10 |
A' |
812 |
735 |
2.86 |
|
|
|
11 |
A' |
427 |
386 |
4.18 |
|
|
|
12 |
A" |
3260 |
2949 |
2.38 |
|
|
|
13 |
A" |
3197 |
2892 |
28.14 |
|
|
|
14 |
A" |
1639 |
1483 |
0.47 |
|
|
|
15 |
A" |
1489 |
1347 |
1.23 |
|
|
|
16 |
A" |
1352 |
1223 |
0.14 |
|
|
|
17 |
A" |
1273 |
1152 |
0.58 |
|
|
|
18 |
A" |
1190 |
1077 |
11.14 |
|
|
|
19 |
A" |
1051 |
951 |
9.67 |
|
|
|
20 |
A" |
820 |
741 |
10.30 |
|
|
|
21 |
A" |
130 |
118 |
2.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15941.5 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 14420.7 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.442 |
|
|
|
2 |
O |
-0.633 |
|
|
|
3 |
O |
-0.633 |
|
|
|
4 |
C |
-0.239 |
|
|
|
5 |
C |
-0.239 |
|
|
|
6 |
H |
0.589 |
|
|
|
7 |
H |
0.589 |
|
|
|
8 |
H |
0.504 |
|
|
|
9 |
H |
0.504 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.263 |
3.609 |
0.000 |
3.619 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.069 |
0.489 |
0.000 |
y |
0.489 |
-27.837 |
0.000 |
z |
0.000 |
0.000 |
-29.663 |
|
Traceless |
| x | y | z |
x |
0.681 |
0.489 |
0.000 |
y |
0.489 |
1.029 |
0.000 |
z |
0.000 |
0.000 |
-1.710 |
|
Polar |
3z2-r2 | -3.420 |
x2-y2 | -0.231 |
xy | 0.489 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.521 |
0.303 |
0.000 |
y |
0.303 |
5.352 |
0.000 |
z |
0.000 |
0.000 |
5.660 |
<r2> (average value of r
2) Å
2
<r2> |
83.994 |
(<r2>)1/2 |
9.165 |