Vibrational Frequencies calculated at B3PW91/6-31G**
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 |
3173 |
3041 |
1.18 |
|
|
|
2 |
A1 |
3031 |
2905 |
13.77 |
|
|
|
3 |
A1 |
1689 |
1619 |
14.64 |
|
|
|
4 |
A1 |
1479 |
1418 |
0.87 |
|
|
|
5 |
A1 |
1404 |
1346 |
19.77 |
|
|
|
6 |
A1 |
1095 |
1050 |
4.71 |
|
|
|
7 |
A1 |
887 |
850 |
0.11 |
|
|
|
8 |
A1 |
368 |
353 |
0.62 |
|
|
|
9 |
A2 |
3110 |
2981 |
0.00 |
|
|
|
10 |
A2 |
1487 |
1425 |
0.00 |
|
|
|
11 |
A2 |
1087 |
1042 |
0.00 |
|
|
|
12 |
A2 |
480 |
460 |
0.00 |
|
|
|
13 |
A2 |
48 |
46 |
0.00 |
|
|
|
14 |
B1 |
3103 |
2973 |
32.63 |
|
|
|
15 |
B1 |
1512 |
1450 |
23.87 |
|
|
|
16 |
B1 |
936 |
897 |
1.09 |
|
|
|
17 |
B1 |
182 |
174 |
0.00 |
|
|
|
18 |
B2 |
3172 |
3040 |
31.87 |
|
|
|
19 |
B2 |
3032 |
2906 |
2.26 |
|
|
|
20 |
B2 |
1466 |
1405 |
11.73 |
|
|
|
21 |
B2 |
1385 |
1328 |
2.69 |
|
|
|
22 |
B2 |
1175 |
1126 |
12.96 |
|
|
|
23 |
B2 |
960 |
920 |
17.11 |
|
|
|
24 |
B2 |
630 |
604 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18445.5 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 17678.2 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.169 |
|
|
|
2 |
N |
-0.169 |
|
|
|
3 |
C |
-0.289 |
|
|
|
4 |
C |
-0.289 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
H |
0.161 |
|
|
|
7 |
H |
0.148 |
|
|
|
8 |
H |
0.148 |
|
|
|
9 |
H |
0.148 |
|
|
|
10 |
H |
0.148 |
|
|
|
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 |
3.251 |
3.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.284 |
0.000 |
0.000 |
y |
0.000 |
-23.129 |
0.000 |
z |
0.000 |
0.000 |
-28.500 |
|
Traceless |
| x | y | z |
x |
1.531 |
0.000 |
0.000 |
y |
0.000 |
3.263 |
0.000 |
z |
0.000 |
0.000 |
-4.794 |
|
Polar |
3z2-r2 | -9.588 |
x2-y2 | -1.155 |
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 |
4.005 |
0.000 |
0.000 |
y |
0.000 |
7.040 |
0.000 |
z |
0.000 |
0.000 |
4.776 |
<r2> (average value of r
2) Å
2
<r2> |
79.612 |
(<r2>)1/2 |
8.923 |