Vibrational Frequencies calculated at HF/CEP-31G
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' |
4042 |
3644 |
91.62 |
|
|
|
2 |
A' |
3811 |
3435 |
4.07 |
|
|
|
3 |
A' |
3278 |
2955 |
27.39 |
|
|
|
4 |
A' |
1869 |
1685 |
358.37 |
|
|
|
5 |
A' |
1845 |
1663 |
28.79 |
|
|
|
6 |
A' |
1608 |
1450 |
25.20 |
|
|
|
7 |
A' |
1534 |
1383 |
22.39 |
|
|
|
8 |
A' |
1406 |
1268 |
35.29 |
|
|
|
9 |
A' |
1251 |
1128 |
49.61 |
|
|
|
10 |
A' |
1208 |
1088 |
299.11 |
|
|
|
11 |
A' |
923 |
832 |
48.54 |
|
|
|
12 |
A' |
742 |
668 |
386.00 |
|
|
|
13 |
A' |
662 |
597 |
5.01 |
|
|
|
14 |
A' |
483 |
435 |
53.36 |
|
|
|
15 |
A' |
263 |
237 |
19.03 |
|
|
|
16 |
A" |
3938 |
3550 |
10.36 |
|
|
|
17 |
A" |
3332 |
3004 |
23.23 |
|
|
|
18 |
A" |
1475 |
1330 |
0.05 |
|
|
|
19 |
A" |
1287 |
1160 |
0.97 |
|
|
|
20 |
A" |
986 |
889 |
10.95 |
|
|
|
21 |
A" |
669 |
603 |
205.92 |
|
|
|
22 |
A" |
546 |
492 |
56.28 |
|
|
|
23 |
A" |
226 |
204 |
60.25 |
|
|
|
24 |
A" |
79 |
71 |
5.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18731.5 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 16884.5 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-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.041 |
|
|
|
2 |
O |
-0.238 |
|
|
|
3 |
O |
-0.473 |
|
|
|
4 |
C |
-0.036 |
|
|
|
5 |
N |
-0.610 |
|
|
|
6 |
H |
0.432 |
|
|
|
7 |
H |
0.152 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.290 |
|
|
|
10 |
H |
0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.046 |
0.546 |
0.000 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.035 |
-3.941 |
0.000 |
y |
-3.941 |
-29.469 |
0.000 |
z |
0.000 |
0.000 |
-27.082 |
|
Traceless |
| x | y | z |
x |
-6.760 |
-3.941 |
0.000 |
y |
-3.941 |
1.589 |
0.000 |
z |
0.000 |
0.000 |
5.170 |
|
Polar |
3z2-r2 | 10.340 |
x2-y2 | -5.566 |
xy | -3.941 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |