Vibrational Frequencies calculated at B3PW91/3-21G
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' |
3151 |
3029 |
13.91 |
|
|
|
2 |
A' |
3073 |
2954 |
15.22 |
|
|
|
3 |
A' |
3069 |
2950 |
2.77 |
|
|
|
4 |
A' |
2352 |
2261 |
3.81 |
|
|
|
5 |
A' |
1561 |
1501 |
9.20 |
|
|
|
6 |
A' |
1526 |
1467 |
11.00 |
|
|
|
7 |
A' |
1461 |
1404 |
7.38 |
|
|
|
8 |
A' |
1376 |
1322 |
1.71 |
|
|
|
9 |
A' |
1123 |
1080 |
9.68 |
|
|
|
10 |
A' |
1019 |
979 |
0.30 |
|
|
|
11 |
A' |
851 |
818 |
0.01 |
|
|
|
12 |
A' |
599 |
576 |
2.13 |
|
|
|
13 |
A' |
243 |
233 |
2.34 |
|
|
|
14 |
A" |
3158 |
3035 |
12.55 |
|
|
|
15 |
A" |
3106 |
2986 |
0.43 |
|
|
|
16 |
A" |
1557 |
1497 |
10.87 |
|
|
|
17 |
A" |
1339 |
1287 |
0.06 |
|
|
|
18 |
A" |
1157 |
1112 |
1.06 |
|
|
|
19 |
A" |
820 |
788 |
7.10 |
|
|
|
20 |
A" |
459 |
441 |
0.15 |
|
|
|
21 |
A" |
228 |
219 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16613.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15969.2 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.606 |
|
|
|
2 |
C |
-0.518 |
|
|
|
3 |
C |
0.366 |
|
|
|
4 |
N |
-0.494 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.237 |
|
|
|
7 |
H |
0.237 |
|
|
|
8 |
H |
0.276 |
|
|
|
9 |
H |
0.276 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.167 |
3.066 |
0.000 |
3.754 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.743 |
-3.589 |
0.000 |
y |
-3.589 |
-27.163 |
0.000 |
z |
0.000 |
0.000 |
-23.651 |
|
Traceless |
| x | y | z |
x |
-1.336 |
-3.589 |
0.000 |
y |
-3.589 |
-1.966 |
0.000 |
z |
0.000 |
0.000 |
3.302 |
|
Polar |
3z2-r2 | 6.604 |
x2-y2 | 0.420 |
xy | -3.589 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.822 |
1.159 |
0.000 |
y |
1.159 |
5.342 |
0.000 |
z |
0.000 |
0.000 |
3.648 |
<r2> (average value of r
2) Å
2
<r2> |
88.040 |
(<r2>)1/2 |
9.383 |