Vibrational Frequencies calculated at LSDA/aug-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 |
3194 |
3158 |
2.32 |
|
|
|
2 |
A |
3164 |
3128 |
0.52 |
|
|
|
3 |
A |
3091 |
3056 |
4.88 |
|
|
|
4 |
A |
3057 |
3022 |
3.38 |
|
|
|
5 |
A |
2982 |
2948 |
12.87 |
|
|
|
6 |
A |
1552 |
1535 |
49.53 |
|
|
|
7 |
A |
1481 |
1464 |
32.91 |
|
|
|
8 |
A |
1397 |
1381 |
8.87 |
|
|
|
9 |
A |
1374 |
1358 |
9.58 |
|
|
|
10 |
A |
1360 |
1344 |
19.76 |
|
|
|
11 |
A |
1313 |
1298 |
4.45 |
|
|
|
12 |
A |
1197 |
1184 |
1.72 |
|
|
|
13 |
A |
1108 |
1096 |
1.72 |
|
|
|
14 |
A |
997 |
985 |
3.92 |
|
|
|
15 |
A |
963 |
952 |
14.74 |
|
|
|
16 |
A |
942 |
931 |
4.36 |
|
|
|
17 |
A |
888 |
878 |
26.97 |
|
|
|
18 |
A |
823 |
814 |
15.99 |
|
|
|
19 |
A |
771 |
762 |
41.81 |
|
|
|
20 |
A |
696 |
688 |
9.37 |
|
|
|
21 |
A |
672 |
664 |
0.75 |
|
|
|
22 |
A |
645 |
637 |
0.04 |
|
|
|
23 |
A |
555 |
549 |
0.92 |
|
|
|
24 |
A |
490 |
484 |
2.85 |
|
|
|
25 |
A |
327 |
323 |
2.92 |
|
|
|
26 |
A |
231 |
229 |
4.59 |
|
|
|
27 |
A |
122 |
121 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17693.9 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 17494.0 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 LSDA/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
-0.379 |
|
|
|
2 |
C |
-0.051 |
|
|
|
3 |
C |
0.202 |
|
|
|
4 |
H |
-0.081 |
|
|
|
5 |
H |
-0.204 |
|
|
|
6 |
H |
-0.081 |
|
|
|
7 |
C |
0.495 |
|
|
|
8 |
S |
0.238 |
|
|
|
9 |
N |
-0.051 |
|
|
|
10 |
H |
-0.603 |
|
|
|
11 |
C |
0.514 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.107 |
-1.309 |
-0.000 |
1.314 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.408 |
-3.938 |
-0.001 |
y |
-3.938 |
-41.841 |
-0.001 |
z |
-0.001 |
-0.001 |
-44.810 |
|
Traceless |
| x | y | z |
x |
3.918 |
-3.938 |
-0.001 |
y |
-3.938 |
0.268 |
-0.001 |
z |
-0.001 |
-0.001 |
-4.186 |
|
Polar |
3z2-r2 | -8.372 |
x2-y2 | 2.433 |
xy | -3.938 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.230 |
0.284 |
0.000 |
y |
0.284 |
11.634 |
0.000 |
z |
0.000 |
0.000 |
7.535 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |