Vibrational Frequencies calculated at wB97X-D/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 |
3836 |
3670 |
34.78 |
|
|
|
2 |
A |
3151 |
3014 |
17.92 |
|
|
|
3 |
A |
3143 |
3007 |
19.55 |
|
|
|
4 |
A |
3140 |
3004 |
32.15 |
|
|
|
5 |
A |
3126 |
2990 |
15.63 |
|
|
|
6 |
A |
3063 |
2930 |
16.19 |
|
|
|
7 |
A |
3053 |
2921 |
20.16 |
|
|
|
8 |
A |
3050 |
2917 |
17.37 |
|
|
|
9 |
A |
1517 |
1452 |
6.68 |
|
|
|
10 |
A |
1503 |
1438 |
7.02 |
|
|
|
11 |
A |
1493 |
1428 |
1.31 |
|
|
|
12 |
A |
1488 |
1423 |
1.38 |
|
|
|
13 |
A |
1428 |
1366 |
6.02 |
|
|
|
14 |
A |
1416 |
1355 |
22.78 |
|
|
|
15 |
A |
1401 |
1340 |
34.48 |
|
|
|
16 |
A |
1384 |
1324 |
15.74 |
|
|
|
17 |
A |
1370 |
1310 |
22.00 |
|
|
|
18 |
A |
1205 |
1153 |
3.54 |
|
|
|
19 |
A |
1191 |
1140 |
34.86 |
|
|
|
20 |
A |
1157 |
1107 |
11.40 |
|
|
|
21 |
A |
1033 |
988 |
3.07 |
|
|
|
22 |
A |
964 |
922 |
2.49 |
|
|
|
23 |
A |
941 |
900 |
1.47 |
|
|
|
24 |
A |
931 |
891 |
12.45 |
|
|
|
25 |
A |
841 |
804 |
2.45 |
|
|
|
26 |
A |
517 |
495 |
5.37 |
|
|
|
27 |
A |
480 |
460 |
4.47 |
|
|
|
28 |
A |
365 |
349 |
0.49 |
|
|
|
29 |
A |
300 |
287 |
4.61 |
|
|
|
30 |
A |
270 |
258 |
47.87 |
|
|
|
31 |
A |
234 |
224 |
69.76 |
|
|
|
32 |
A |
203 |
195 |
2.40 |
|
|
|
33 |
A |
146 |
139 |
5.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24670.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23600.0 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.305 |
|
|
|
2 |
H |
0.183 |
|
|
|
3 |
O |
-0.444 |
|
|
|
4 |
C |
-0.967 |
|
|
|
5 |
H |
0.269 |
|
|
|
6 |
H |
0.239 |
|
|
|
7 |
H |
0.283 |
|
|
|
8 |
C |
-1.035 |
|
|
|
9 |
H |
0.283 |
|
|
|
10 |
H |
0.251 |
|
|
|
11 |
H |
0.263 |
|
|
|
12 |
C |
0.651 |
|
|
|
13 |
H |
0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.946 |
1.528 |
0.455 |
1.854 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.944 |
-2.685 |
-2.915 |
y |
-2.685 |
-32.559 |
0.815 |
z |
-2.915 |
0.815 |
-31.157 |
|
Traceless |
| x | y | z |
x |
1.914 |
-2.685 |
-2.915 |
y |
-2.685 |
-2.008 |
0.815 |
z |
-2.915 |
0.815 |
0.095 |
|
Polar |
3z2-r2 | 0.189 |
x2-y2 | 2.615 |
xy | -2.685 |
xz | -2.915 |
yz | 0.815 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.637 |
-0.314 |
0.001 |
y |
-0.314 |
7.419 |
0.010 |
z |
0.001 |
0.010 |
6.684 |
<r2> (average value of r
2) Å
2
<r2> |
131.699 |
(<r2>)1/2 |
11.476 |