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 |
A1 |
3136 |
3072 |
0.23 |
|
|
|
2 |
A1 |
2945 |
2885 |
9.04 |
|
|
|
3 |
A1 |
1563 |
1531 |
7.64 |
|
|
|
4 |
A1 |
1439 |
1410 |
2.35 |
|
|
|
5 |
A1 |
1369 |
1341 |
48.33 |
|
|
|
6 |
A1 |
1065 |
1043 |
9.78 |
|
|
|
7 |
A1 |
861 |
843 |
1.39 |
|
|
|
8 |
A1 |
362 |
355 |
1.03 |
|
|
|
9 |
A2 |
3033 |
2972 |
0.00 |
|
|
|
10 |
A2 |
1446 |
1416 |
0.00 |
|
|
|
11 |
A2 |
1061 |
1039 |
0.00 |
|
|
|
12 |
A2 |
480 |
470 |
0.00 |
|
|
|
13 |
A2 |
39 |
38 |
0.00 |
|
|
|
14 |
B1 |
3018 |
2957 |
22.17 |
|
|
|
15 |
B1 |
1473 |
1443 |
48.22 |
|
|
|
16 |
B1 |
908 |
889 |
0.02 |
|
|
|
17 |
B1 |
160 |
156 |
0.15 |
|
|
|
18 |
B2 |
3135 |
3071 |
13.15 |
|
|
|
19 |
B2 |
2951 |
2892 |
0.14 |
|
|
|
20 |
B2 |
1423 |
1394 |
25.24 |
|
|
|
21 |
B2 |
1354 |
1327 |
0.17 |
|
|
|
22 |
B2 |
1140 |
1117 |
0.93 |
|
|
|
23 |
B2 |
879 |
862 |
25.87 |
|
|
|
24 |
B2 |
625 |
612 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17931.6 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 17567.6 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 |
-0.145 |
|
|
|
2 |
N |
-0.145 |
|
|
|
3 |
C |
-0.452 |
|
|
|
4 |
C |
-0.452 |
|
|
|
5 |
H |
0.214 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
H |
0.192 |
|
|
|
9 |
H |
0.192 |
|
|
|
10 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
3.841 |
3.841 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.622 |
0.000 |
0.000 |
y |
0.000 |
-23.402 |
0.000 |
z |
0.000 |
0.000 |
-29.532 |
|
Traceless |
| x | y | z |
x |
1.845 |
0.000 |
0.000 |
y |
0.000 |
3.675 |
0.000 |
z |
0.000 |
0.000 |
-5.520 |
|
Polar |
3z2-r2 | -11.040 |
x2-y2 | -1.220 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.948 |
0.000 |
0.000 |
y |
0.000 |
7.215 |
0.000 |
z |
0.000 |
0.000 |
4.848 |
<r2> (average value of r
2) Å
2
<r2> |
80.563 |
(<r2>)1/2 |
8.976 |