Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3722 |
3696 |
43.48 |
|
|
|
2 |
A |
3062 |
3041 |
47.11 |
|
|
|
3 |
A |
3041 |
3020 |
5.07 |
|
|
|
4 |
A |
2971 |
2951 |
18.99 |
|
|
|
5 |
A |
2869 |
2849 |
58.41 |
|
|
|
6 |
A |
1437 |
1427 |
1.56 |
|
|
|
7 |
A |
1412 |
1402 |
17.42 |
|
|
|
8 |
A |
1400 |
1390 |
6.83 |
|
|
|
9 |
A |
1341 |
1332 |
0.67 |
|
|
|
10 |
A |
1235 |
1226 |
111.34 |
|
|
|
11 |
A |
1182 |
1174 |
43.43 |
|
|
|
12 |
A |
1032 |
1024 |
27.05 |
|
|
|
13 |
A |
981 |
975 |
3.76 |
|
|
|
14 |
A |
907 |
901 |
11.60 |
|
|
|
15 |
A |
532 |
528 |
17.56 |
|
|
|
16 |
A |
396 |
393 |
10.52 |
|
|
|
17 |
A |
361 |
358 |
116.28 |
|
|
|
18 |
A |
175 |
173 |
2.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14026.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 13930.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.051 |
|
|
|
2 |
C |
-0.261 |
|
|
|
3 |
O |
-0.233 |
|
|
|
4 |
H |
0.057 |
|
|
|
5 |
H |
0.104 |
|
|
|
6 |
H |
0.095 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.614 |
1.073 |
0.302 |
1.272 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.504 |
-1.818 |
-0.172 |
y |
-1.818 |
-19.593 |
0.571 |
z |
-0.172 |
0.571 |
-20.681 |
|
Traceless |
| x | y | z |
x |
4.634 |
-1.818 |
-0.172 |
y |
-1.818 |
-1.501 |
0.571 |
z |
-0.172 |
0.571 |
-3.133 |
|
Polar |
3z2-r2 | -6.265 |
x2-y2 | 4.090 |
xy | -1.818 |
xz | -0.172 |
yz | 0.571 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.613 |
-0.241 |
0.100 |
y |
-0.241 |
4.595 |
-0.023 |
z |
0.100 |
-0.023 |
3.753 |
<r2> (average value of r
2) Å
2
<r2> |
51.925 |
(<r2>)1/2 |
7.206 |