Vibrational Frequencies calculated at BLYP/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' |
3507 |
3488 |
62.39 |
|
|
|
2 |
A' |
3226 |
3208 |
1.11 |
|
|
|
3 |
A' |
3201 |
3183 |
2.93 |
|
|
|
4 |
A' |
3196 |
3179 |
3.44 |
|
|
|
5 |
A' |
1479 |
1471 |
11.72 |
|
|
|
6 |
A' |
1388 |
1380 |
8.62 |
|
|
|
7 |
A' |
1346 |
1339 |
7.64 |
|
|
|
8 |
A' |
1305 |
1298 |
2.74 |
|
|
|
9 |
A' |
1182 |
1175 |
1.62 |
|
|
|
10 |
A' |
1110 |
1104 |
7.15 |
|
|
|
11 |
A' |
1088 |
1082 |
14.58 |
|
|
|
12 |
A' |
1034 |
1028 |
7.69 |
|
|
|
13 |
A' |
935 |
930 |
3.47 |
|
|
|
14 |
A' |
918 |
913 |
4.18 |
|
|
|
15 |
A' |
885 |
880 |
22.32 |
|
|
|
16 |
A" |
887 |
882 |
1.28 |
|
|
|
17 |
A" |
830 |
825 |
17.39 |
|
|
|
18 |
A" |
742 |
738 |
78.77 |
|
|
|
19 |
A" |
653 |
650 |
28.19 |
|
|
|
20 |
A" |
628 |
625 |
1.56 |
|
|
|
21 |
A" |
519 |
516 |
80.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15028.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 14945.8 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.191 |
|
|
|
2 |
C |
0.127 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
C |
-0.294 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
C |
0.064 |
|
|
|
7 |
N |
-0.284 |
|
|
|
8 |
H |
0.324 |
|
|
|
9 |
N |
-0.468 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.043 |
0.968 |
0.000 |
2.261 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.444 |
2.405 |
0.000 |
y |
2.405 |
-21.722 |
0.000 |
z |
0.000 |
0.000 |
-31.842 |
|
Traceless |
| x | y | z |
x |
-2.662 |
2.405 |
0.000 |
y |
2.405 |
8.921 |
0.000 |
z |
0.000 |
0.000 |
-6.259 |
|
Polar |
3z2-r2 | -12.518 |
x2-y2 | -7.722 |
xy | 2.405 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
82.696 |
(<r2>)1/2 |
9.094 |