Vibrational Frequencies calculated at MP2/LANL2DZ
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' |
3612 |
3478 |
39.67 |
|
|
|
2 |
A' |
3539 |
3408 |
2.33 |
|
|
|
3 |
A' |
3074 |
2960 |
15.90 |
|
|
|
4 |
A' |
1732 |
1668 |
37.68 |
|
|
|
5 |
A' |
1668 |
1606 |
173.88 |
|
|
|
6 |
A' |
1502 |
1446 |
27.14 |
|
|
|
7 |
A' |
1400 |
1348 |
5.60 |
|
|
|
8 |
A' |
1286 |
1239 |
11.15 |
|
|
|
9 |
A' |
1142 |
1100 |
5.41 |
|
|
|
10 |
A' |
1045 |
1006 |
319.08 |
|
|
|
11 |
A' |
838 |
807 |
74.94 |
|
|
|
12 |
A' |
732 |
705 |
280.77 |
|
|
|
13 |
A' |
599 |
577 |
2.95 |
|
|
|
14 |
A' |
439 |
422 |
43.02 |
|
|
|
15 |
A' |
243 |
234 |
12.42 |
|
|
|
16 |
A" |
3662 |
3527 |
5.22 |
|
|
|
17 |
A" |
3142 |
3026 |
12.08 |
|
|
|
18 |
A" |
1384 |
1332 |
0.06 |
|
|
|
19 |
A" |
1201 |
1157 |
0.04 |
|
|
|
20 |
A" |
924 |
890 |
2.66 |
|
|
|
21 |
A" |
626 |
603 |
170.94 |
|
|
|
22 |
A" |
498 |
479 |
43.00 |
|
|
|
23 |
A" |
233 |
225 |
61.31 |
|
|
|
24 |
A" |
60 |
58 |
3.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17288.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 16650.5 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 MP2/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.295 |
|
|
|
2 |
O |
-0.274 |
|
|
|
3 |
O |
-0.516 |
|
|
|
4 |
C |
-0.311 |
|
|
|
5 |
N |
-0.620 |
|
|
|
6 |
H |
0.401 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.222 |
|
|
|
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 |
|
-0.393 |
0.799 |
0.000 |
0.890 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.730 |
-3.517 |
0.000 |
y |
-3.517 |
-30.899 |
0.000 |
z |
0.000 |
0.000 |
-28.048 |
|
Traceless |
| x | y | z |
x |
-5.256 |
-3.517 |
0.000 |
y |
-3.517 |
0.490 |
0.000 |
z |
0.000 |
0.000 |
4.766 |
|
Polar |
3z2-r2 | 9.532 |
x2-y2 | -3.831 |
xy | -3.517 |
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 |