Vibrational Frequencies calculated at BLYP/cc-pVDZ
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' |
3036 |
3040 |
36.99 |
|
|
|
2 |
A' |
2980 |
2984 |
26.85 |
|
|
|
3 |
A' |
2873 |
2878 |
102.81 |
|
|
|
4 |
A' |
2863 |
2868 |
30.72 |
|
|
|
5 |
A' |
1668 |
1671 |
14.76 |
|
|
|
6 |
A' |
1437 |
1440 |
14.20 |
|
|
|
7 |
A' |
1410 |
1412 |
6.80 |
|
|
|
8 |
A' |
1369 |
1371 |
2.61 |
|
|
|
9 |
A' |
1184 |
1186 |
18.70 |
|
|
|
10 |
A' |
1075 |
1077 |
0.26 |
|
|
|
11 |
A' |
928 |
930 |
14.16 |
|
|
|
12 |
A' |
459 |
460 |
6.02 |
|
|
|
13 |
A" |
2997 |
3002 |
18.60 |
|
|
|
14 |
A" |
1406 |
1408 |
3.60 |
|
|
|
15 |
A" |
1096 |
1097 |
0.44 |
|
|
|
16 |
A" |
1004 |
1006 |
13.65 |
|
|
|
17 |
A" |
677 |
679 |
1.25 |
|
|
|
18 |
A" |
219 |
219 |
6.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14340.2 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 14363.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.068 |
|
|
|
2 |
N |
-0.157 |
|
|
|
3 |
C |
0.051 |
|
|
|
4 |
H |
-0.008 |
|
|
|
5 |
H |
0.025 |
|
|
|
6 |
H |
0.025 |
|
|
|
7 |
H |
-0.014 |
|
|
|
8 |
H |
0.012 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.183 |
-1.142 |
0.000 |
1.156 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.830 |
0.615 |
0.000 |
y |
0.615 |
-20.943 |
0.000 |
z |
0.000 |
0.000 |
-19.626 |
|
Traceless |
| x | y | z |
x |
3.454 |
0.615 |
0.000 |
y |
0.615 |
-2.715 |
0.000 |
z |
0.000 |
0.000 |
-0.739 |
|
Polar |
3z2-r2 | -1.479 |
x2-y2 | 4.113 |
xy | 0.615 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.574 |
0.197 |
0.000 |
y |
0.197 |
4.415 |
0.000 |
z |
0.000 |
0.000 |
2.968 |
<r2> (average value of r
2) Å
2
<r2> |
49.372 |
(<r2>)1/2 |
7.026 |