Vibrational Frequencies calculated at B97D3/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 |
A |
3808 |
3749 |
81.67 |
|
|
|
2 |
A |
3607 |
3552 |
263.97 |
|
|
|
3 |
A |
2908 |
2864 |
89.01 |
|
|
|
4 |
A |
2843 |
2800 |
82.63 |
|
|
|
5 |
A |
1747 |
1720 |
97.47 |
|
|
|
6 |
A |
1632 |
1607 |
68.52 |
|
|
|
7 |
A |
1499 |
1476 |
19.90 |
|
|
|
8 |
A |
1244 |
1225 |
7.92 |
|
|
|
9 |
A |
1173 |
1155 |
5.82 |
|
|
|
10 |
A |
496 |
488 |
76.34 |
|
|
|
11 |
A |
354 |
348 |
95.67 |
|
|
|
12 |
A |
170 |
168 |
28.96 |
|
|
|
13 |
A |
150 |
148 |
0.05 |
|
|
|
14 |
A |
86 |
85 |
35.32 |
|
|
|
15 |
A |
44 |
43 |
121.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10880.2 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 10713.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.277 |
|
|
|
2 |
O |
-0.408 |
|
|
|
3 |
O |
-0.438 |
|
|
|
4 |
H |
0.151 |
|
|
|
5 |
C |
-0.144 |
|
|
|
6 |
H |
0.296 |
|
|
|
7 |
H |
0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.596 |
0.414 |
0.294 |
1.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.873 |
-5.981 |
0.799 |
y |
-5.981 |
-18.982 |
-0.185 |
z |
0.799 |
-0.185 |
-19.386 |
|
Traceless |
| x | y | z |
x |
4.312 |
-5.981 |
0.799 |
y |
-5.981 |
-1.852 |
-0.185 |
z |
0.799 |
-0.185 |
-2.459 |
|
Polar |
3z2-r2 | -4.919 |
x2-y2 | 4.109 |
xy | -5.981 |
xz | 0.799 |
yz | -0.185 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.068 |
-0.381 |
0.012 |
y |
-0.381 |
4.515 |
0.016 |
z |
0.012 |
0.016 |
3.334 |
<r2> (average value of r
2) Å
2
<r2> |
80.241 |
(<r2>)1/2 |
8.958 |