Vibrational Frequencies calculated at HF/CEP-121G*
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 |
3364 |
3039 |
49.88 |
|
|
|
2 |
A |
3298 |
2980 |
60.42 |
|
|
|
3 |
A |
3272 |
2956 |
55.05 |
|
|
|
4 |
A |
3267 |
2951 |
4.51 |
|
|
|
5 |
A |
3253 |
2939 |
48.63 |
|
|
|
6 |
A |
3187 |
2879 |
32.25 |
|
|
|
7 |
A |
1675 |
1514 |
9.25 |
|
|
|
8 |
A |
1627 |
1469 |
4.80 |
|
|
|
9 |
A |
1614 |
1458 |
3.08 |
|
|
|
10 |
A |
1582 |
1429 |
15.99 |
|
|
|
11 |
A |
1527 |
1380 |
7.60 |
|
|
|
12 |
A |
1397 |
1262 |
5.93 |
|
|
|
13 |
A |
1306 |
1180 |
10.11 |
|
|
|
14 |
A |
1285 |
1161 |
2.36 |
|
|
|
15 |
A |
1264 |
1142 |
5.86 |
|
|
|
16 |
A |
1231 |
1112 |
9.20 |
|
|
|
17 |
A |
1135 |
1025 |
8.08 |
|
|
|
18 |
A |
1066 |
963 |
26.13 |
|
|
|
19 |
A |
980 |
886 |
3.55 |
|
|
|
20 |
A |
938 |
848 |
59.73 |
|
|
|
21 |
A |
847 |
766 |
8.90 |
|
|
|
22 |
A |
435 |
393 |
6.25 |
|
|
|
23 |
A |
391 |
353 |
4.06 |
|
|
|
24 |
A |
219 |
197 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20079.2 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 18139.6 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.419 |
|
|
|
2 |
C |
-0.563 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
H |
0.171 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
C |
0.194 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
C |
-0.209 |
|
|
|
9 |
H |
0.161 |
|
|
|
10 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.858 |
1.835 |
1.052 |
2.282 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.257 |
2.579 |
0.719 |
y |
2.579 |
-26.139 |
-1.539 |
z |
0.719 |
-1.539 |
-24.406 |
|
Traceless |
| x | y | z |
x |
1.015 |
2.579 |
0.719 |
y |
2.579 |
-1.807 |
-1.539 |
z |
0.719 |
-1.539 |
0.792 |
|
Polar |
3z2-r2 | 1.584 |
x2-y2 | 1.882 |
xy | 2.579 |
xz | 0.719 |
yz | -1.539 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.879 |
0.503 |
-0.157 |
y |
0.503 |
4.712 |
-0.247 |
z |
-0.157 |
-0.247 |
4.714 |
<r2> (average value of r
2) Å
2
<r2> |
63.897 |
(<r2>)1/2 |
7.994 |