Vibrational Frequencies calculated at LSDA/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' |
3425 |
3361 |
2.76 |
|
|
|
2 |
A' |
2992 |
2936 |
7.72 |
|
|
|
3 |
A' |
2311 |
2268 |
5.26 |
|
|
|
4 |
A' |
1640 |
1609 |
30.12 |
|
|
|
5 |
A' |
1415 |
1389 |
12.91 |
|
|
|
6 |
A' |
1320 |
1295 |
4.29 |
|
|
|
7 |
A' |
1137 |
1116 |
11.02 |
|
|
|
8 |
A' |
931 |
914 |
76.27 |
|
|
|
9 |
A' |
839 |
824 |
156.26 |
|
|
|
10 |
A' |
565 |
554 |
12.02 |
|
|
|
11 |
A' |
205 |
202 |
10.41 |
|
|
|
12 |
A" |
3516 |
3450 |
7.11 |
|
|
|
13 |
A" |
3035 |
2978 |
1.20 |
|
|
|
14 |
A" |
1346 |
1320 |
0.07 |
|
|
|
15 |
A" |
1159 |
1138 |
0.21 |
|
|
|
16 |
A" |
869 |
853 |
0.31 |
|
|
|
17 |
A" |
407 |
399 |
21.59 |
|
|
|
18 |
A" |
272 |
267 |
52.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13692.6 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13436.5 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.690 |
|
|
|
2 |
C |
-0.340 |
|
|
|
3 |
C |
0.321 |
|
|
|
4 |
N |
-0.432 |
|
|
|
5 |
H |
0.336 |
|
|
|
6 |
H |
0.336 |
|
|
|
7 |
H |
0.234 |
|
|
|
8 |
H |
0.234 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.619 |
1.904 |
0.000 |
2.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.759 |
6.892 |
0.000 |
y |
6.892 |
-29.213 |
0.000 |
z |
0.000 |
0.000 |
-21.323 |
|
Traceless |
| x | y | z |
x |
-0.492 |
6.892 |
0.000 |
y |
6.892 |
-5.672 |
0.000 |
z |
0.000 |
0.000 |
6.164 |
|
Polar |
3z2-r2 | 12.327 |
x2-y2 | 3.453 |
xy | 6.892 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.875 |
-1.038 |
0.000 |
y |
-1.038 |
5.324 |
0.000 |
z |
0.000 |
0.000 |
3.621 |
<r2> (average value of r
2) Å
2
<r2> |
81.740 |
(<r2>)1/2 |
9.041 |