Vibrational Frequencies calculated at PBEPBE/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 |
3600 |
3567 |
32.72 |
|
|
|
2 |
A |
3476 |
3444 |
16.59 |
|
|
|
3 |
A |
3091 |
3063 |
15.84 |
|
|
|
4 |
A |
3080 |
3052 |
15.47 |
|
|
|
5 |
A |
3003 |
2976 |
11.38 |
|
|
|
6 |
A |
2969 |
2942 |
42.09 |
|
|
|
7 |
A |
2928 |
2901 |
30.09 |
|
|
|
8 |
A |
1768 |
1751 |
318.82 |
|
|
|
9 |
A |
1627 |
1612 |
100.31 |
|
|
|
10 |
A |
1531 |
1517 |
2.46 |
|
|
|
11 |
A |
1520 |
1506 |
11.98 |
|
|
|
12 |
A |
1503 |
1490 |
7.91 |
|
|
|
13 |
A |
1413 |
1400 |
10.95 |
|
|
|
14 |
A |
1364 |
1352 |
21.90 |
|
|
|
15 |
A |
1285 |
1273 |
1.05 |
|
|
|
16 |
A |
1264 |
1253 |
303.57 |
|
|
|
17 |
A |
1134 |
1123 |
2.85 |
|
|
|
18 |
A |
1120 |
1110 |
7.53 |
|
|
|
19 |
A |
1053 |
1043 |
14.36 |
|
|
|
20 |
A |
1019 |
1010 |
98.48 |
|
|
|
21 |
A |
941 |
932 |
46.63 |
|
|
|
22 |
A |
854 |
846 |
2.28 |
|
|
|
23 |
A |
800 |
793 |
21.37 |
|
|
|
24 |
A |
741 |
735 |
51.65 |
|
|
|
25 |
A |
541 |
536 |
113.94 |
|
|
|
26 |
A |
539 |
534 |
4.41 |
|
|
|
27 |
A |
525 |
520 |
4.32 |
|
|
|
28 |
A |
384 |
381 |
163.01 |
|
|
|
29 |
A |
366 |
363 |
0.60 |
|
|
|
30 |
A |
243 |
241 |
0.03 |
|
|
|
31 |
A |
205 |
203 |
3.72 |
|
|
|
32 |
A |
109 |
108 |
0.31 |
|
|
|
33 |
A |
32 |
31 |
0.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23012.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 22803.3 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.608 |
|
|
|
2 |
H |
0.232 |
|
|
|
3 |
H |
0.204 |
|
|
|
4 |
H |
0.232 |
|
|
|
5 |
C |
-0.219 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.203 |
|
|
|
8 |
O |
-0.451 |
|
|
|
9 |
N |
-0.760 |
|
|
|
10 |
H |
0.322 |
|
|
|
11 |
H |
0.330 |
|
|
|
12 |
C |
0.788 |
|
|
|
13 |
O |
-0.475 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.120 |
4.604 |
-0.000 |
5.069 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.981 |
5.964 |
-0.002 |
y |
5.964 |
-34.616 |
-0.003 |
z |
-0.002 |
-0.003 |
-36.083 |
|
Traceless |
| x | y | z |
x |
0.368 |
5.964 |
-0.002 |
y |
5.964 |
0.916 |
-0.003 |
z |
-0.002 |
-0.003 |
-1.284 |
|
Polar |
3z2-r2 | -2.569 |
x2-y2 | -0.365 |
xy | 5.964 |
xz | -0.002 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.530 |
-0.384 |
0.001 |
y |
-0.384 |
6.451 |
-0.000 |
z |
0.001 |
-0.000 |
4.001 |
<r2> (average value of r
2) Å
2
<r2> |
197.166 |
(<r2>)1/2 |
14.042 |