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' |
3110 |
3052 |
8.11 |
|
|
|
2 |
A' |
3101 |
3043 |
0.74 |
|
|
|
3 |
A' |
3081 |
3023 |
4.41 |
|
|
|
4 |
A' |
2979 |
2923 |
4.89 |
|
|
|
5 |
A' |
2304 |
2261 |
20.82 |
|
|
|
6 |
A' |
1701 |
1669 |
26.53 |
|
|
|
7 |
A' |
1441 |
1414 |
22.84 |
|
|
|
8 |
A' |
1370 |
1344 |
9.15 |
|
|
|
9 |
A' |
1287 |
1263 |
0.98 |
|
|
|
10 |
A' |
1266 |
1242 |
0.29 |
|
|
|
11 |
A' |
1133 |
1112 |
0.23 |
|
|
|
12 |
A' |
1059 |
1039 |
7.61 |
|
|
|
13 |
A' |
898 |
881 |
13.22 |
|
|
|
14 |
A' |
554 |
544 |
0.01 |
|
|
|
15 |
A' |
387 |
379 |
1.54 |
|
|
|
16 |
A' |
168 |
165 |
3.57 |
|
|
|
17 |
A" |
3041 |
2985 |
3.07 |
|
|
|
18 |
A" |
1428 |
1401 |
13.05 |
|
|
|
19 |
A" |
1025 |
1005 |
0.17 |
|
|
|
20 |
A" |
950 |
932 |
40.37 |
|
|
|
21 |
A" |
781 |
766 |
0.96 |
|
|
|
22 |
A" |
498 |
489 |
6.22 |
|
|
|
23 |
A" |
208 |
204 |
2.64 |
|
|
|
24 |
A" |
169 |
166 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16968.3 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16651.0 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 |
0.196 |
|
|
|
2 |
H |
0.210 |
|
|
|
3 |
H |
0.210 |
|
|
|
4 |
C |
-0.603 |
|
|
|
5 |
H |
0.188 |
|
|
|
6 |
C |
-0.065 |
|
|
|
7 |
H |
0.200 |
|
|
|
8 |
C |
-0.170 |
|
|
|
9 |
N |
-0.440 |
|
|
|
10 |
C |
0.273 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.639 |
-0.697 |
0.000 |
4.691 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.233 |
0.813 |
0.000 |
y |
0.813 |
-26.780 |
0.000 |
z |
0.000 |
0.000 |
-30.357 |
|
Traceless |
| x | y | z |
x |
-8.665 |
0.813 |
0.000 |
y |
0.813 |
7.015 |
0.000 |
z |
0.000 |
0.000 |
1.649 |
|
Polar |
3z2-r2 | 3.299 |
x2-y2 | -10.453 |
xy | 0.813 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.324 |
-1.801 |
0.000 |
y |
-1.801 |
6.295 |
0.000 |
z |
0.000 |
0.000 |
3.721 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |