Vibrational Frequencies calculated at BLYP/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' |
3119 |
3094 |
11.10 |
|
|
|
2 |
A' |
3072 |
3047 |
17.60 |
|
|
|
3 |
A' |
3043 |
3019 |
34.71 |
|
|
|
4 |
A' |
2922 |
2898 |
10.55 |
|
|
|
5 |
A' |
1675 |
1661 |
175.53 |
|
|
|
6 |
A' |
1631 |
1617 |
8.15 |
|
|
|
7 |
A' |
1609 |
1596 |
13.21 |
|
|
|
8 |
A' |
1413 |
1401 |
15.67 |
|
|
|
9 |
A' |
1384 |
1373 |
6.08 |
|
|
|
10 |
A' |
1336 |
1325 |
1.66 |
|
|
|
11 |
A' |
1319 |
1309 |
4.54 |
|
|
|
12 |
A' |
1238 |
1228 |
11.52 |
|
|
|
13 |
A' |
1138 |
1129 |
3.08 |
|
|
|
14 |
A' |
982 |
974 |
5.74 |
|
|
|
15 |
A' |
938 |
931 |
17.91 |
|
|
|
16 |
A' |
852 |
845 |
6.68 |
|
|
|
17 |
A' |
737 |
731 |
5.41 |
|
|
|
18 |
A' |
555 |
550 |
6.04 |
|
|
|
19 |
A' |
506 |
502 |
7.29 |
|
|
|
20 |
A' |
427 |
424 |
16.60 |
|
|
|
21 |
A" |
2929 |
2905 |
7.20 |
|
|
|
22 |
A" |
1217 |
1207 |
0.07 |
|
|
|
23 |
A" |
993 |
985 |
1.20 |
|
|
|
24 |
A" |
964 |
956 |
12.59 |
|
|
|
25 |
A" |
908 |
900 |
0.55 |
|
|
|
26 |
A" |
786 |
779 |
18.92 |
|
|
|
27 |
A" |
570 |
566 |
7.60 |
|
|
|
28 |
A" |
360 |
357 |
10.18 |
|
|
|
29 |
A" |
307 |
304 |
9.28 |
|
|
|
30 |
A" |
119 |
118 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19524.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 19366.0 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.321 |
|
|
|
2 |
C |
0.015 |
|
|
|
3 |
C |
0.401 |
|
|
|
4 |
C |
-0.110 |
|
|
|
5 |
C |
-0.085 |
|
|
|
6 |
C |
-0.182 |
|
|
|
7 |
O |
-0.459 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.128 |
|
|
|
10 |
H |
0.127 |
|
|
|
11 |
H |
0.174 |
|
|
|
12 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.897 |
-3.036 |
0.000 |
3.580 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.058 |
-3.327 |
0.000 |
y |
-3.327 |
-44.304 |
0.000 |
z |
0.000 |
0.000 |
-39.654 |
|
Traceless |
| x | y | z |
x |
2.921 |
-3.327 |
0.000 |
y |
-3.327 |
-4.948 |
0.000 |
z |
0.000 |
0.000 |
2.027 |
|
Polar |
3z2-r2 | 4.053 |
x2-y2 | 5.246 |
xy | -3.327 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.800 |
-0.756 |
0.000 |
y |
-0.756 |
13.021 |
0.000 |
z |
0.000 |
0.000 |
4.267 |
<r2> (average value of r
2) Å
2
<r2> |
183.042 |
(<r2>)1/2 |
13.529 |