Vibrational Frequencies calculated at PBEPBE/6-311+G(3df,2pd)
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 |
3796 |
3758 |
70.26 |
|
|
|
2 |
A |
3518 |
3483 |
526.93 |
|
|
|
3 |
A |
3063 |
3033 |
13.81 |
|
|
|
4 |
A |
3063 |
3032 |
15.36 |
|
|
|
5 |
A |
2974 |
2944 |
0.09 |
|
|
|
6 |
A |
2967 |
2937 |
93.65 |
|
|
|
7 |
A |
2921 |
2892 |
66.63 |
|
|
|
8 |
A |
2913 |
2884 |
48.16 |
|
|
|
9 |
A |
1617 |
1601 |
35.13 |
|
|
|
10 |
A |
1460 |
1446 |
4.95 |
|
|
|
11 |
A |
1443 |
1428 |
12.97 |
|
|
|
12 |
A |
1436 |
1422 |
16.84 |
|
|
|
13 |
A |
1431 |
1416 |
0.83 |
|
|
|
14 |
A |
1428 |
1414 |
0.11 |
|
|
|
15 |
A |
1406 |
1392 |
0.26 |
|
|
|
16 |
A |
1225 |
1213 |
5.63 |
|
|
|
17 |
A |
1152 |
1140 |
4.30 |
|
|
|
18 |
A |
1143 |
1131 |
73.82 |
|
|
|
19 |
A |
1121 |
1110 |
0.03 |
|
|
|
20 |
A |
1081 |
1070 |
50.87 |
|
|
|
21 |
A |
909 |
900 |
49.56 |
|
|
|
22 |
A |
654 |
648 |
47.33 |
|
|
|
23 |
A |
402 |
398 |
12.13 |
|
|
|
24 |
A |
361 |
357 |
78.32 |
|
|
|
25 |
A |
238 |
236 |
17.81 |
|
|
|
26 |
A |
198 |
196 |
0.08 |
|
|
|
27 |
A |
156 |
154 |
2.68 |
|
|
|
28 |
A |
110 |
109 |
96.36 |
|
|
|
29 |
A |
46 |
45 |
8.19 |
|
|
|
30 |
A |
42 |
42 |
9.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22135.2 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 21913.9 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 PBEPBE/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.351 |
|
|
|
2 |
O |
-0.496 |
|
|
|
3 |
O |
-0.630 |
|
|
|
4 |
C |
0.208 |
|
|
|
5 |
C |
0.208 |
|
|
|
6 |
H |
0.153 |
|
|
|
7 |
H |
0.037 |
|
|
|
8 |
H |
0.038 |
|
|
|
9 |
H |
0.028 |
|
|
|
10 |
H |
0.038 |
|
|
|
11 |
H |
0.037 |
|
|
|
12 |
H |
0.028 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.534 |
-0.012 |
-0.911 |
2.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.683 |
-0.038 |
-5.057 |
y |
-0.038 |
-24.979 |
0.039 |
z |
-5.057 |
0.039 |
-27.194 |
|
Traceless |
| x | y | z |
x |
-2.596 |
-0.038 |
-5.057 |
y |
-0.038 |
2.960 |
0.039 |
z |
-5.057 |
0.039 |
-0.364 |
|
Polar |
3z2-r2 | -0.728 |
x2-y2 | -3.704 |
xy | -0.038 |
xz | -5.057 |
yz | 0.039 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.019 |
0.006 |
-0.114 |
y |
0.006 |
7.067 |
-0.001 |
z |
-0.114 |
-0.001 |
5.822 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |