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' |
3603 |
3576 |
52.23 |
|
|
|
2 |
A' |
3235 |
3210 |
2.01 |
|
|
|
3 |
A' |
3218 |
3193 |
7.43 |
|
|
|
4 |
A' |
3208 |
3183 |
2.21 |
|
|
|
5 |
A' |
1510 |
1499 |
10.54 |
|
|
|
6 |
A' |
1420 |
1409 |
9.11 |
|
|
|
7 |
A' |
1379 |
1368 |
7.07 |
|
|
|
8 |
A' |
1333 |
1323 |
4.17 |
|
|
|
9 |
A' |
1221 |
1212 |
2.19 |
|
|
|
10 |
A' |
1124 |
1115 |
3.48 |
|
|
|
11 |
A' |
1113 |
1104 |
14.91 |
|
|
|
12 |
A' |
1046 |
1039 |
6.87 |
|
|
|
13 |
A' |
959 |
952 |
14.37 |
|
|
|
14 |
A' |
912 |
905 |
7.04 |
|
|
|
15 |
A' |
907 |
900 |
16.35 |
|
|
|
16 |
A" |
875 |
868 |
2.08 |
|
|
|
17 |
A" |
825 |
818 |
16.39 |
|
|
|
18 |
A" |
739 |
734 |
76.75 |
|
|
|
19 |
A" |
662 |
657 |
39.23 |
|
|
|
20 |
A" |
626 |
621 |
3.30 |
|
|
|
21 |
A" |
568 |
564 |
73.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15240.6 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15124.8 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.136 |
|
|
|
2 |
C |
0.144 |
|
|
|
3 |
H |
0.107 |
|
|
|
4 |
C |
-0.164 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
C |
0.016 |
|
|
|
7 |
N |
-0.203 |
|
|
|
8 |
H |
0.319 |
|
|
|
9 |
N |
-0.479 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.251 |
0.816 |
0.000 |
2.394 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.065 |
2.557 |
0.000 |
y |
2.557 |
-22.032 |
0.000 |
z |
0.000 |
0.000 |
-31.521 |
|
Traceless |
| x | y | z |
x |
-3.288 |
2.557 |
0.000 |
y |
2.557 |
8.761 |
0.000 |
z |
0.000 |
0.000 |
-5.473 |
|
Polar |
3z2-r2 | -10.946 |
x2-y2 | -8.033 |
xy | 2.557 |
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> |
82.469 |
(<r2>)1/2 |
9.081 |