Vibrational Frequencies calculated at PBE1PBE/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 |
3861 |
3713 |
61.40 |
|
|
|
2 |
A |
3157 |
3035 |
30.82 |
|
|
|
3 |
A |
3136 |
3016 |
23.73 |
|
|
|
4 |
A |
3088 |
2970 |
17.01 |
|
|
|
5 |
A |
2986 |
2871 |
43.72 |
|
|
|
6 |
A |
1474 |
1417 |
18.27 |
|
|
|
7 |
A |
1453 |
1397 |
8.40 |
|
|
|
8 |
A |
1429 |
1374 |
6.26 |
|
|
|
9 |
A |
1367 |
1314 |
0.61 |
|
|
|
10 |
A |
1290 |
1241 |
169.13 |
|
|
|
11 |
A |
1228 |
1180 |
7.44 |
|
|
|
12 |
A |
1064 |
1023 |
21.56 |
|
|
|
13 |
A |
1007 |
968 |
3.48 |
|
|
|
14 |
A |
942 |
905 |
9.93 |
|
|
|
15 |
A |
579 |
556 |
16.65 |
|
|
|
16 |
A |
407 |
391 |
10.31 |
|
|
|
17 |
A |
366 |
352 |
125.04 |
|
|
|
18 |
A |
175 |
168 |
2.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14504.4 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 13946.0 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 PBE1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.064 |
|
|
|
2 |
C |
-0.078 |
|
|
|
3 |
O |
-0.196 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.059 |
|
|
|
6 |
H |
0.049 |
|
|
|
7 |
H |
0.051 |
|
|
|
8 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.643 |
1.105 |
0.285 |
1.310 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.136 |
-1.822 |
-0.120 |
y |
-1.822 |
-19.181 |
0.523 |
z |
-0.120 |
0.523 |
-20.144 |
|
Traceless |
| x | y | z |
x |
4.527 |
-1.822 |
-0.120 |
y |
-1.822 |
-1.541 |
0.523 |
z |
-0.120 |
0.523 |
-2.986 |
|
Polar |
3z2-r2 | -5.971 |
x2-y2 | 4.045 |
xy | -1.822 |
xz | -0.120 |
yz | 0.523 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.801 |
-0.173 |
0.052 |
y |
-0.173 |
3.942 |
0.050 |
z |
0.052 |
0.050 |
3.001 |
<r2> (average value of r
2) Å
2
<r2> |
51.267 |
(<r2>)1/2 |
7.160 |