Vibrational Frequencies calculated at PBEPBE/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 |
3201 |
3179 |
0.45 |
|
|
|
2 |
A |
3160 |
3138 |
2.80 |
|
|
|
3 |
A |
3073 |
3052 |
6.15 |
|
|
|
4 |
A |
3031 |
3010 |
6.21 |
|
|
|
5 |
A |
2977 |
2956 |
12.90 |
|
|
|
6 |
A |
1591 |
1580 |
36.99 |
|
|
|
7 |
A |
1467 |
1456 |
38.27 |
|
|
|
8 |
A |
1436 |
1426 |
10.10 |
|
|
|
9 |
A |
1422 |
1412 |
7.95 |
|
|
|
10 |
A |
1361 |
1351 |
0.51 |
|
|
|
11 |
A |
1328 |
1319 |
6.00 |
|
|
|
12 |
A |
1222 |
1214 |
16.55 |
|
|
|
13 |
A |
1171 |
1163 |
9.43 |
|
|
|
14 |
A |
1024 |
1017 |
4.97 |
|
|
|
15 |
A |
1024 |
1016 |
2.95 |
|
|
|
16 |
A |
991 |
984 |
8.34 |
|
|
|
17 |
A |
962 |
955 |
1.13 |
|
|
|
18 |
A |
909 |
902 |
9.98 |
|
|
|
19 |
A |
866 |
860 |
4.90 |
|
|
|
20 |
A |
852 |
846 |
12.04 |
|
|
|
21 |
A |
771 |
766 |
36.43 |
|
|
|
22 |
A |
647 |
643 |
0.21 |
|
|
|
23 |
A |
633 |
628 |
1.50 |
|
|
|
24 |
A |
626 |
621 |
1.63 |
|
|
|
25 |
A |
326 |
324 |
1.96 |
|
|
|
26 |
A |
243 |
242 |
2.20 |
|
|
|
27 |
A |
87 |
87 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18198.7 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 18073.2 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.282 |
|
|
|
2 |
H |
0.117 |
|
|
|
3 |
H |
0.107 |
|
|
|
4 |
H |
0.117 |
|
|
|
5 |
C |
0.184 |
|
|
|
6 |
O |
-0.089 |
|
|
|
7 |
N |
-0.082 |
|
|
|
8 |
C |
-0.055 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
C |
-0.237 |
|
|
|
11 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.955 |
2.417 |
-0.000 |
3.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.628 |
-3.497 |
0.000 |
y |
-3.497 |
-35.556 |
0.000 |
z |
0.000 |
0.000 |
-36.204 |
|
Traceless |
| x | y | z |
x |
4.252 |
-3.497 |
0.000 |
y |
-3.497 |
-1.640 |
0.000 |
z |
0.000 |
0.000 |
-2.612 |
|
Polar |
3z2-r2 | -5.224 |
x2-y2 | 3.928 |
xy | -3.497 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.765 |
-0.360 |
0.000 |
y |
-0.360 |
8.174 |
-0.000 |
z |
0.000 |
-0.000 |
5.198 |
<r2> (average value of r
2) Å
2
<r2> |
136.730 |
(<r2>)1/2 |
11.693 |