Vibrational Frequencies calculated at LSDA/6-31G**
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 |
3096 |
3038 |
11.08 |
|
|
|
2 |
A |
3095 |
3037 |
7.64 |
|
|
|
3 |
A |
3086 |
3028 |
18.40 |
|
|
|
4 |
A |
3083 |
3025 |
0.21 |
|
|
|
5 |
A |
2995 |
2939 |
7.16 |
|
|
|
6 |
A |
2994 |
2938 |
7.62 |
|
|
|
7 |
A |
2968 |
2912 |
10.54 |
|
|
|
8 |
A |
1761 |
1728 |
256.04 |
|
|
|
9 |
A |
1453 |
1425 |
8.78 |
|
|
|
10 |
A |
1436 |
1409 |
9.82 |
|
|
|
11 |
A |
1425 |
1398 |
0.35 |
|
|
|
12 |
A |
1420 |
1393 |
0.15 |
|
|
|
13 |
A |
1359 |
1333 |
17.23 |
|
|
|
14 |
A |
1358 |
1333 |
36.08 |
|
|
|
15 |
A |
1311 |
1287 |
18.68 |
|
|
|
16 |
A |
1311 |
1286 |
0.16 |
|
|
|
17 |
A |
1171 |
1149 |
12.97 |
|
|
|
18 |
A |
1153 |
1131 |
4.91 |
|
|
|
19 |
A |
1148 |
1127 |
37.56 |
|
|
|
20 |
A |
966 |
948 |
2.83 |
|
|
|
21 |
A |
918 |
901 |
0.69 |
|
|
|
22 |
A |
903 |
886 |
118.06 |
|
|
|
23 |
A |
899 |
882 |
2.34 |
|
|
|
24 |
A |
841 |
825 |
300.76 |
|
|
|
25 |
A |
598 |
587 |
22.76 |
|
|
|
26 |
A |
481 |
472 |
1.86 |
|
|
|
27 |
A |
426 |
418 |
3.88 |
|
|
|
28 |
A |
316 |
310 |
0.90 |
|
|
|
29 |
A |
285 |
280 |
1.69 |
|
|
|
30 |
A |
217 |
213 |
1.27 |
|
|
|
31 |
A |
207 |
204 |
0.09 |
|
|
|
32 |
A |
195 |
191 |
0.12 |
|
|
|
33 |
A |
52 |
51 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22462.0 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 22042.0 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.143 |
|
|
|
2 |
C |
0.065 |
|
|
|
3 |
H |
0.147 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
C |
-0.418 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
C |
-0.418 |
|
|
|
11 |
O |
-0.285 |
|
|
|
12 |
O |
-0.224 |
|
|
|
13 |
N |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.676 |
0.001 |
-0.578 |
2.738 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.258 |
-0.001 |
0.119 |
y |
-0.001 |
-34.285 |
0.003 |
z |
0.119 |
0.003 |
-36.643 |
|
Traceless |
| x | y | z |
x |
-2.794 |
-0.001 |
0.119 |
y |
-0.001 |
3.166 |
0.003 |
z |
0.119 |
0.003 |
-0.371 |
|
Polar |
3z2-r2 | -0.743 |
x2-y2 | -3.974 |
xy | -0.001 |
xz | 0.119 |
yz | 0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.257 |
-0.000 |
0.011 |
y |
-0.000 |
6.308 |
-0.000 |
z |
0.011 |
-0.000 |
5.916 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |