Vibrational Frequencies calculated at PBEPBEultrafine/3-21G
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 |
3395 |
3364 |
27.75 |
|
|
|
2 |
A |
3124 |
3096 |
235.38 |
|
|
|
3 |
A |
3068 |
3040 |
19.51 |
|
|
|
4 |
A |
3041 |
3013 |
1.25 |
|
|
|
5 |
A |
2991 |
2964 |
50.25 |
|
|
|
6 |
A |
2974 |
2947 |
67.70 |
|
|
|
7 |
A |
2929 |
2902 |
81.77 |
|
|
|
8 |
A |
2920 |
2893 |
42.66 |
|
|
|
9 |
A |
1692 |
1677 |
69.00 |
|
|
|
10 |
A |
1542 |
1528 |
3.15 |
|
|
|
11 |
A |
1535 |
1521 |
7.45 |
|
|
|
12 |
A |
1515 |
1501 |
19.02 |
|
|
|
13 |
A |
1498 |
1484 |
7.57 |
|
|
|
14 |
A |
1458 |
1445 |
8.02 |
|
|
|
15 |
A |
1423 |
1410 |
10.23 |
|
|
|
16 |
A |
1227 |
1216 |
2.07 |
|
|
|
17 |
A |
1146 |
1135 |
2.61 |
|
|
|
18 |
A |
1123 |
1113 |
34.62 |
|
|
|
19 |
A |
1115 |
1105 |
0.46 |
|
|
|
20 |
A |
1047 |
1038 |
55.90 |
|
|
|
21 |
A |
917 |
909 |
223.42 |
|
|
|
22 |
A |
862 |
854 |
128.68 |
|
|
|
23 |
A |
419 |
416 |
2.80 |
|
|
|
24 |
A |
398 |
395 |
65.71 |
|
|
|
25 |
A |
367 |
364 |
91.79 |
|
|
|
26 |
A |
277 |
275 |
44.70 |
|
|
|
27 |
A |
251 |
249 |
0.56 |
|
|
|
28 |
A |
232 |
230 |
5.37 |
|
|
|
29 |
A |
175 |
173 |
15.60 |
|
|
|
30 |
A |
68 |
68 |
3.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22363.6 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 22160.1 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 PBEPBEultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.337 |
|
|
|
2 |
O |
-0.644 |
|
|
|
3 |
O |
-0.445 |
|
|
|
4 |
C |
-0.413 |
|
|
|
5 |
C |
-0.370 |
|
|
|
6 |
H |
0.303 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.229 |
|
|
|
9 |
H |
0.191 |
|
|
|
10 |
H |
0.224 |
|
|
|
11 |
H |
0.198 |
|
|
|
12 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.875 |
0.247 |
-1.253 |
3.146 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.272 |
0.879 |
-4.483 |
y |
0.879 |
-24.424 |
0.607 |
z |
-4.483 |
0.607 |
-25.409 |
|
Traceless |
| x | y | z |
x |
-3.356 |
0.879 |
-4.483 |
y |
0.879 |
2.417 |
0.607 |
z |
-4.483 |
0.607 |
0.939 |
|
Polar |
3z2-r2 | 1.879 |
x2-y2 | -3.848 |
xy | 0.879 |
xz | -4.483 |
yz | 0.607 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.712 |
0.120 |
-0.277 |
y |
0.120 |
4.598 |
0.025 |
z |
-0.277 |
0.025 |
4.140 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |