Vibrational Frequencies calculated at MP2/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' |
3636 |
3514 |
35.73 |
|
|
|
2 |
A' |
3546 |
3427 |
0.90 |
|
|
|
3 |
A' |
3090 |
2986 |
20.98 |
|
|
|
4 |
A' |
1729 |
1670 |
34.87 |
|
|
|
5 |
A' |
1657 |
1601 |
159.42 |
|
|
|
6 |
A' |
1493 |
1443 |
22.21 |
|
|
|
7 |
A' |
1396 |
1349 |
6.82 |
|
|
|
8 |
A' |
1281 |
1238 |
14.38 |
|
|
|
9 |
A' |
1144 |
1106 |
8.56 |
|
|
|
10 |
A' |
1055 |
1020 |
314.92 |
|
|
|
11 |
A' |
840 |
812 |
84.58 |
|
|
|
12 |
A' |
735 |
711 |
268.15 |
|
|
|
13 |
A' |
594 |
574 |
3.36 |
|
|
|
14 |
A' |
434 |
420 |
45.25 |
|
|
|
15 |
A' |
239 |
231 |
12.33 |
|
|
|
16 |
A" |
3672 |
3548 |
2.41 |
|
|
|
17 |
A" |
3162 |
3056 |
17.14 |
|
|
|
18 |
A" |
1380 |
1333 |
0.01 |
|
|
|
19 |
A" |
1196 |
1155 |
0.21 |
|
|
|
20 |
A" |
913 |
882 |
1.84 |
|
|
|
21 |
A" |
618 |
597 |
174.87 |
|
|
|
22 |
A" |
496 |
479 |
37.44 |
|
|
|
23 |
A" |
232 |
224 |
66.28 |
|
|
|
24 |
A" |
66 |
64 |
2.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17301.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 16718.3 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/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.106 |
|
|
|
2 |
O |
-0.110 |
|
|
|
3 |
O |
-0.392 |
|
|
|
4 |
C |
-0.096 |
|
|
|
5 |
N |
-0.514 |
|
|
|
6 |
H |
0.390 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.258 |
|
|
|
10 |
H |
0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.420 |
0.791 |
0.000 |
0.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.895 |
-3.545 |
0.000 |
y |
-3.545 |
-31.368 |
0.000 |
z |
0.000 |
0.000 |
-28.055 |
|
Traceless |
| x | y | z |
x |
-5.184 |
-3.545 |
0.000 |
y |
-3.545 |
0.107 |
0.000 |
z |
0.000 |
0.000 |
5.077 |
|
Polar |
3z2-r2 | 10.153 |
x2-y2 | -3.527 |
xy | -3.545 |
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 |