Vibrational Frequencies calculated at wB97X-D/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 |
A |
3986 |
3797 |
112.32 |
|
|
|
2 |
A |
3762 |
3584 |
191.09 |
|
|
|
3 |
A |
3446 |
3282 |
643.31 |
|
|
|
4 |
A |
3119 |
2971 |
68.64 |
|
|
|
5 |
A |
1824 |
1738 |
397.09 |
|
|
|
6 |
A |
1625 |
1548 |
149.60 |
|
|
|
7 |
A |
1464 |
1394 |
2.37 |
|
|
|
8 |
A |
1409 |
1342 |
23.52 |
|
|
|
9 |
A |
1258 |
1199 |
237.83 |
|
|
|
10 |
A |
1068 |
1017 |
11.60 |
|
|
|
11 |
A |
944 |
899 |
166.72 |
|
|
|
12 |
A |
706 |
672 |
52.22 |
|
|
|
13 |
A |
597 |
569 |
192.51 |
|
|
|
14 |
A |
378 |
360 |
95.61 |
|
|
|
15 |
A |
277 |
264 |
124.56 |
|
|
|
16 |
A |
236 |
224 |
23.32 |
|
|
|
17 |
A |
190 |
181 |
25.37 |
|
|
|
18 |
A |
174 |
166 |
21.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13231.0 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 12603.8 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.435 |
|
|
|
2 |
O |
-0.449 |
|
|
|
3 |
O |
-0.788 |
|
|
|
4 |
C |
0.368 |
|
|
|
5 |
O |
-0.508 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.387 |
|
|
|
8 |
H |
0.409 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.765 |
0.180 |
1.318 |
1.534 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.099 |
-1.727 |
3.780 |
y |
-1.727 |
-28.179 |
-0.050 |
z |
3.780 |
-0.050 |
-23.793 |
|
Traceless |
| x | y | z |
x |
8.886 |
-1.727 |
3.780 |
y |
-1.727 |
-7.733 |
-0.050 |
z |
3.780 |
-0.050 |
-1.154 |
|
Polar |
3z2-r2 | -2.307 |
x2-y2 | 11.079 |
xy | -1.727 |
xz | 3.780 |
yz | -0.050 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.853 |
-0.188 |
0.079 |
y |
-0.188 |
4.618 |
0.026 |
z |
0.079 |
0.026 |
2.877 |
<r2> (average value of r
2) Å
2
<r2> |
93.804 |
(<r2>)1/2 |
9.685 |