Vibrational Frequencies calculated at PBEPBE/6-31G*
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 |
3128 |
3083 |
2.59 |
|
|
|
2 |
A |
3126 |
3081 |
1.10 |
|
|
|
3 |
A |
3069 |
3025 |
30.73 |
|
|
|
4 |
A |
3066 |
3022 |
0.22 |
|
|
|
5 |
A |
2968 |
2925 |
51.45 |
|
|
|
6 |
A |
2962 |
2920 |
23.94 |
|
|
|
7 |
A |
1612 |
1589 |
223.51 |
|
|
|
8 |
A |
1494 |
1473 |
33.57 |
|
|
|
9 |
A |
1474 |
1453 |
0.03 |
|
|
|
10 |
A |
1473 |
1452 |
10.36 |
|
|
|
11 |
A |
1453 |
1432 |
15.29 |
|
|
|
12 |
A |
1440 |
1419 |
40.72 |
|
|
|
13 |
A |
1399 |
1379 |
11.69 |
|
|
|
14 |
A |
1300 |
1281 |
228.70 |
|
|
|
15 |
A |
1290 |
1272 |
1.53 |
|
|
|
16 |
A |
1239 |
1221 |
3.53 |
|
|
|
17 |
A |
1124 |
1108 |
46.07 |
|
|
|
18 |
A |
1096 |
1080 |
2.59 |
|
|
|
19 |
A |
1029 |
1014 |
7.85 |
|
|
|
20 |
A |
961 |
947 |
75.57 |
|
|
|
21 |
A |
836 |
824 |
16.17 |
|
|
|
22 |
A |
743 |
733 |
15.01 |
|
|
|
23 |
A |
598 |
590 |
0.86 |
|
|
|
24 |
A |
596 |
588 |
7.43 |
|
|
|
25 |
A |
408 |
403 |
3.73 |
|
|
|
26 |
A |
352 |
347 |
2.03 |
|
|
|
27 |
A |
204 |
201 |
10.51 |
|
|
|
28 |
A |
139 |
137 |
0.24 |
|
|
|
29 |
A |
131 |
129 |
1.54 |
|
|
|
30 |
A |
100 |
98 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20403.3 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 20111.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.393 |
|
|
|
2 |
O |
-0.393 |
|
|
|
3 |
H |
0.180 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.217 |
|
|
|
6 |
C |
-0.361 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.179 |
|
|
|
10 |
C |
-0.361 |
|
|
|
11 |
N |
0.588 |
|
|
|
12 |
N |
-0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.220 |
0.000 |
0.182 |
4.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.692 |
-0.000 |
0.404 |
y |
-0.000 |
-35.238 |
0.000 |
z |
0.404 |
0.000 |
-34.768 |
|
Traceless |
| x | y | z |
x |
-1.689 |
-0.000 |
0.404 |
y |
-0.000 |
0.492 |
0.000 |
z |
0.404 |
0.000 |
1.197 |
|
Polar |
3z2-r2 | 2.395 |
x2-y2 | -1.454 |
xy | -0.000 |
xz | 0.404 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.071 |
0.000 |
-0.040 |
y |
0.000 |
7.689 |
0.000 |
z |
-0.040 |
0.000 |
4.519 |
<r2> (average value of r
2) Å
2
<r2> |
150.719 |
(<r2>)1/2 |
12.277 |