Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
3792 |
3561 |
73.99 |
|
|
|
2 |
A' |
3594 |
3375 |
3.06 |
|
|
|
3 |
A' |
3143 |
2952 |
13.26 |
|
|
|
4 |
A' |
1817 |
1707 |
261.87 |
|
|
|
5 |
A' |
1714 |
1609 |
25.01 |
|
|
|
6 |
A' |
1506 |
1415 |
14.31 |
|
|
|
7 |
A' |
1436 |
1349 |
20.47 |
|
|
|
8 |
A' |
1320 |
1239 |
32.50 |
|
|
|
9 |
A' |
1191 |
1119 |
37.55 |
|
|
|
10 |
A' |
1145 |
1076 |
262.15 |
|
|
|
11 |
A' |
941 |
883 |
129.54 |
|
|
|
12 |
A' |
843 |
792 |
90.89 |
|
|
|
13 |
A' |
637 |
598 |
5.73 |
|
|
|
14 |
A' |
469 |
441 |
34.89 |
|
|
|
15 |
A' |
259 |
244 |
10.31 |
|
|
|
16 |
A" |
3695 |
3470 |
10.18 |
|
|
|
17 |
A" |
3201 |
3007 |
4.51 |
|
|
|
18 |
A" |
1408 |
1322 |
0.10 |
|
|
|
19 |
A" |
1201 |
1128 |
0.49 |
|
|
|
20 |
A" |
931 |
875 |
0.90 |
|
|
|
21 |
A" |
646 |
607 |
105.32 |
|
|
|
22 |
A" |
512 |
481 |
40.60 |
|
|
|
23 |
A" |
238 |
224 |
56.16 |
|
|
|
24 |
A" |
54 |
51 |
4.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17846.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 16761.3 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=FULL/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.362 |
|
|
|
2 |
O |
-0.446 |
|
|
|
3 |
O |
-0.467 |
|
|
|
4 |
C |
-0.114 |
|
|
|
5 |
N |
-0.659 |
|
|
|
6 |
H |
0.368 |
|
|
|
7 |
H |
0.176 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.302 |
|
|
|
10 |
H |
0.302 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.683 |
1.009 |
0.000 |
1.218 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.688 |
-2.743 |
0.000 |
y |
-2.743 |
-31.594 |
0.000 |
z |
0.000 |
0.000 |
-28.017 |
|
Traceless |
| x | y | z |
x |
-3.883 |
-2.743 |
0.000 |
y |
-2.743 |
-0.741 |
0.000 |
z |
0.000 |
0.000 |
4.625 |
|
Polar |
3z2-r2 | 9.249 |
x2-y2 | -2.095 |
xy | -2.743 |
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 |