Vibrational Frequencies calculated at LSDA/6-31+G**
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' |
3108 |
3061 |
2.82 |
|
|
|
2 |
A' |
2956 |
2912 |
44.35 |
|
|
|
3 |
A' |
2282 |
2247 |
463.80 |
|
|
|
4 |
A' |
1436 |
1415 |
50.21 |
|
|
|
5 |
A' |
1405 |
1384 |
5.42 |
|
|
|
6 |
A' |
1377 |
1357 |
42.14 |
|
|
|
7 |
A' |
1102 |
1085 |
12.54 |
|
|
|
8 |
A' |
957 |
942 |
19.33 |
|
|
|
9 |
A' |
646 |
636 |
10.02 |
|
|
|
10 |
A' |
236 |
233 |
8.38 |
|
|
|
11 |
A" |
3027 |
2981 |
17.70 |
|
|
|
12 |
A" |
1429 |
1408 |
12.05 |
|
|
|
13 |
A" |
1063 |
1047 |
0.02 |
|
|
|
14 |
A" |
547 |
539 |
7.06 |
|
|
|
15 |
A" |
103 |
102 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10837.3 cm
-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 10674.7 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 LSDA/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.531 |
|
|
|
2 |
N |
-0.446 |
|
|
|
3 |
N |
0.879 |
|
|
|
4 |
N |
-0.506 |
|
|
|
5 |
H |
0.209 |
|
|
|
6 |
H |
0.197 |
|
|
|
7 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.605 |
-2.639 |
0.000 |
2.708 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.214 |
1.920 |
0.000 |
y |
1.920 |
-24.401 |
0.000 |
z |
0.000 |
0.000 |
-23.497 |
|
Traceless |
| x | y | z |
x |
-1.265 |
1.920 |
0.000 |
y |
1.920 |
-0.045 |
0.000 |
z |
0.000 |
0.000 |
1.310 |
|
Polar |
3z2-r2 | 2.621 |
x2-y2 | -0.813 |
xy | 1.920 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.428 |
-1.448 |
0.000 |
y |
-1.448 |
8.272 |
0.000 |
z |
0.000 |
0.000 |
3.626 |
<r2> (average value of r
2) Å
2
<r2> |
75.122 |
(<r2>)1/2 |
8.667 |