Vibrational Frequencies calculated at MP2/3-21G
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 |
3305 |
3155 |
5.08 |
|
|
|
2 |
A |
3275 |
3126 |
1.02 |
|
|
|
3 |
A |
3186 |
3041 |
36.01 |
|
|
|
4 |
A |
3143 |
3000 |
6.11 |
|
|
|
5 |
A |
3127 |
2985 |
33.34 |
|
|
|
6 |
A |
3103 |
2962 |
23.16 |
|
|
|
7 |
A |
1644 |
1570 |
23.78 |
|
|
|
8 |
A |
1609 |
1535 |
0.15 |
|
|
|
9 |
A |
1587 |
1515 |
1.25 |
|
|
|
10 |
A |
1415 |
1351 |
1.62 |
|
|
|
11 |
A |
1352 |
1290 |
9.12 |
|
|
|
12 |
A |
1324 |
1264 |
14.68 |
|
|
|
13 |
A |
1301 |
1242 |
0.84 |
|
|
|
14 |
A |
1222 |
1166 |
1.70 |
|
|
|
15 |
A |
1200 |
1145 |
15.62 |
|
|
|
16 |
A |
1105 |
1054 |
0.15 |
|
|
|
17 |
A |
1037 |
990 |
80.58 |
|
|
|
18 |
A |
976 |
932 |
1.73 |
|
|
|
19 |
A |
919 |
877 |
4.06 |
|
|
|
20 |
A |
909 |
868 |
14.85 |
|
|
|
21 |
A |
889 |
848 |
27.11 |
|
|
|
22 |
A |
863 |
823 |
0.82 |
|
|
|
23 |
A |
829 |
791 |
1.07 |
|
|
|
24 |
A |
737 |
703 |
42.83 |
|
|
|
25 |
A |
699 |
668 |
3.34 |
|
|
|
26 |
A |
447 |
427 |
27.00 |
|
|
|
27 |
A |
44 |
42 |
2.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20622.1 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 19683.8 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 MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.193 |
|
|
0.146 |
2 |
C |
-0.277 |
|
|
-0.351 |
3 |
H |
0.219 |
|
|
0.142 |
4 |
C |
0.116 |
|
|
0.056 |
5 |
O |
-0.491 |
|
|
-0.336 |
6 |
H |
0.205 |
|
|
-0.012 |
7 |
H |
0.205 |
|
|
-0.012 |
8 |
C |
-0.438 |
|
|
0.193 |
9 |
H |
0.202 |
|
|
0.056 |
10 |
H |
0.202 |
|
|
0.056 |
11 |
C |
-0.138 |
|
|
0.063 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.831 |
1.255 |
0.003 |
1.505 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.856 |
1.197 |
0.002 |
1.472 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.717 |
1.428 |
0.002 |
y |
1.428 |
-32.450 |
-0.001 |
z |
0.002 |
-0.001 |
-31.731 |
|
Traceless |
| x | y | z |
x |
5.374 |
1.428 |
0.002 |
y |
1.428 |
-3.226 |
-0.001 |
z |
0.002 |
-0.001 |
-2.148 |
|
Polar |
3z2-r2 | -4.296 |
x2-y2 | 5.733 |
xy | 1.428 |
xz | 0.002 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.431 |
-0.078 |
0.001 |
y |
-0.078 |
6.423 |
0.000 |
z |
0.001 |
0.000 |
3.655 |
<r2> (average value of r
2) Å
2
<r2> |
97.676 |
(<r2>)1/2 |
9.883 |