Vibrational Frequencies calculated at HF/daug-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 |
3401 |
3077 |
1.40 |
|
|
|
2 |
A |
3311 |
2995 |
0.47 |
|
|
|
3 |
A |
3287 |
2974 |
0.76 |
|
|
|
4 |
A |
3233 |
2925 |
3.17 |
|
|
|
5 |
A |
2123 |
1920 |
530.57 |
|
|
|
6 |
A |
1905 |
1723 |
402.12 |
|
|
|
7 |
A |
1571 |
1421 |
11.93 |
|
|
|
8 |
A |
1539 |
1392 |
6.87 |
|
|
|
9 |
A |
1411 |
1276 |
110.99 |
|
|
|
10 |
A |
1333 |
1206 |
6.99 |
|
|
|
11 |
A |
1218 |
1102 |
2.73 |
|
|
|
12 |
A |
1161 |
1050 |
243.72 |
|
|
|
13 |
A |
1089 |
985 |
8.14 |
|
|
|
14 |
A |
1077 |
974 |
10.64 |
|
|
|
15 |
A |
1018 |
921 |
166.37 |
|
|
|
16 |
A |
995 |
900 |
59.62 |
|
|
|
17 |
A |
889 |
805 |
4.02 |
|
|
|
18 |
A |
802 |
726 |
0.04 |
|
|
|
19 |
A |
736 |
666 |
2.09 |
|
|
|
20 |
A |
579 |
524 |
5.32 |
|
|
|
21 |
A |
568 |
514 |
12.15 |
|
|
|
22 |
A |
502 |
454 |
6.00 |
|
|
|
23 |
A |
350 |
317 |
1.92 |
|
|
|
24 |
A |
139 |
126 |
1.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17118.0 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15484.9 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.777 |
|
|
|
2 |
H |
0.869 |
|
|
|
3 |
H |
0.491 |
|
|
|
4 |
O |
-0.626 |
|
|
|
5 |
C |
1.696 |
|
|
|
6 |
O |
-1.505 |
|
|
|
7 |
C |
-1.323 |
|
|
|
8 |
H |
0.297 |
|
|
|
9 |
H |
0.297 |
|
|
|
10 |
C |
1.582 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.004 |
2.496 |
0.000 |
3.906 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.860 |
1.406 |
0.000 |
y |
1.406 |
-32.909 |
0.000 |
z |
0.000 |
0.000 |
-34.234 |
|
Traceless |
| x | y | z |
x |
-6.288 |
1.406 |
0.000 |
y |
1.406 |
4.138 |
0.000 |
z |
0.000 |
0.000 |
2.150 |
|
Polar |
3z2-r2 | 4.300 |
x2-y2 | -6.951 |
xy | 1.406 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.593 |
0.318 |
0.000 |
y |
0.318 |
6.529 |
0.000 |
z |
0.000 |
0.000 |
5.278 |
<r2> (average value of r
2) Å
2
<r2> |
142.837 |
(<r2>)1/2 |
11.951 |