Vibrational Frequencies calculated at BLYP/3-21G
| 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 |
3095 |
3078 |
2.49 |
|
|
|
| 2 |
A1 |
2965 |
2949 |
8.99 |
|
|
|
| 3 |
A1 |
1495 |
1487 |
0.18 |
|
|
|
| 4 |
A1 |
1401 |
1393 |
2.74 |
|
|
|
| 5 |
A1 |
1296 |
1289 |
30.30 |
|
|
|
| 6 |
A1 |
1032 |
1027 |
11.14 |
|
|
|
| 7 |
A1 |
700 |
696 |
3.76 |
|
|
|
| 8 |
A1 |
334 |
332 |
1.01 |
|
|
|
| 9 |
A2 |
3029 |
3013 |
0.00 |
|
|
|
| 10 |
A2 |
1504 |
1496 |
0.00 |
|
|
|
| 11 |
A2 |
1033 |
1027 |
0.00 |
|
|
|
| 12 |
A2 |
430 |
428 |
0.00 |
|
|
|
| 13 |
A2 |
104 |
103 |
0.00 |
|
|
|
| 14 |
B1 |
3026 |
3010 |
36.60 |
|
|
|
| 15 |
B1 |
1526 |
1517 |
24.44 |
|
|
|
| 16 |
B1 |
888 |
883 |
0.00 |
|
|
|
| 17 |
B1 |
152 |
151 |
0.00 |
|
|
|
| 18 |
B2 |
3093 |
3076 |
31.61 |
|
|
|
| 19 |
B2 |
2962 |
2946 |
0.45 |
|
|
|
| 20 |
B2 |
1484 |
1476 |
13.19 |
|
|
|
| 21 |
B2 |
1347 |
1340 |
1.82 |
|
|
|
| 22 |
B2 |
1113 |
1107 |
9.82 |
|
|
|
| 23 |
B2 |
741 |
737 |
32.18 |
|
|
|
| 24 |
B2 |
547 |
544 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17649.0 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 17551.9 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.152 |
|
|
|
| 2 |
N |
-0.152 |
|
|
|
| 3 |
C |
-0.457 |
|
|
|
| 4 |
C |
-0.457 |
|
|
|
| 5 |
H |
0.213 |
|
|
|
| 6 |
H |
0.213 |
|
|
|
| 7 |
H |
0.198 |
|
|
|
| 8 |
H |
0.198 |
|
|
|
| 9 |
H |
0.198 |
|
|
|
| 10 |
H |
0.198 |
|
|
|
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 |
-3.279 |
3.279 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.517 |
0.000 |
0.000 |
| y |
0.000 |
-23.541 |
0.000 |
| z |
0.000 |
0.000 |
-28.678 |
|
| Traceless |
| | x | y | z |
| x |
1.593 |
0.000 |
0.000 |
| y |
0.000 |
3.057 |
0.000 |
| z |
0.000 |
0.000 |
-4.649 |
|
| Polar |
| 3z2-r2 | -9.299 |
| x2-y2 | -0.976 |
| 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 |
3.619 |
0.000 |
0.000 |
| y |
0.000 |
7.097 |
0.000 |
| z |
0.000 |
0.000 |
4.464 |
<r2> (average value of r
2) Å
2
| <r2> |
84.092 |
| (<r2>)1/2 |
9.170 |