Vibrational Frequencies calculated at B3LYP/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' |
3275 |
3145 |
1.73 |
61.75 |
0.69 |
0.82 |
2 |
A' |
3187 |
3061 |
4.17 |
148.55 |
0.14 |
0.25 |
3 |
A' |
3170 |
3044 |
6.16 |
20.60 |
0.73 |
0.85 |
4 |
A' |
1698 |
1630 |
0.99 |
20.95 |
0.15 |
0.26 |
5 |
A' |
1601 |
1538 |
113.31 |
54.60 |
0.30 |
0.46 |
6 |
A' |
1433 |
1376 |
19.88 |
22.42 |
0.39 |
0.56 |
7 |
A' |
1296 |
1245 |
0.86 |
8.32 |
0.51 |
0.68 |
8 |
A' |
1156 |
1111 |
68.55 |
23.25 |
0.50 |
0.67 |
9 |
A' |
900 |
864 |
30.15 |
0.06 |
0.69 |
0.82 |
10 |
A' |
614 |
590 |
1.84 |
7.34 |
0.27 |
0.42 |
11 |
A' |
347 |
333 |
1.39 |
0.70 |
0.67 |
0.80 |
12 |
A" |
1014 |
974 |
34.72 |
0.11 |
0.75 |
0.86 |
13 |
A" |
1000 |
961 |
14.79 |
1.39 |
0.75 |
0.86 |
14 |
A" |
682 |
655 |
0.36 |
8.13 |
0.75 |
0.86 |
15 |
A" |
184 |
177 |
0.06 |
1.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10778.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 10350.9 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.304 |
|
|
|
2 |
C |
0.061 |
|
|
|
3 |
N |
0.002 |
|
|
|
4 |
O |
-0.280 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.177 |
|
|
|
7 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.398 |
2.880 |
0.000 |
3.201 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.188 |
-0.079 |
0.000 |
y |
-0.079 |
-22.999 |
0.000 |
z |
0.000 |
0.000 |
-23.141 |
|
Traceless |
| x | y | z |
x |
0.882 |
-0.079 |
0.000 |
y |
-0.079 |
-0.334 |
0.000 |
z |
0.000 |
0.000 |
-0.548 |
|
Polar |
3z2-r2 | -1.096 |
x2-y2 | 0.810 |
xy | -0.079 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.293 |
2.139 |
0.000 |
y |
2.139 |
5.919 |
0.000 |
z |
0.000 |
0.000 |
1.967 |
<r2> (average value of r
2) Å
2
<r2> |
76.134 |
(<r2>)1/2 |
8.725 |