Vibrational Frequencies calculated at BLYP/cc-pVDZ
| 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 |
3339 |
3345 |
1.00 |
|
|
|
| 2 |
A |
3011 |
3016 |
2.31 |
|
|
|
| 3 |
A |
2966 |
2970 |
4.60 |
|
|
|
| 4 |
A |
2881 |
2886 |
139.22 |
|
|
|
| 5 |
A |
1489 |
1491 |
0.59 |
|
|
|
| 6 |
A |
1446 |
1448 |
1.17 |
|
|
|
| 7 |
A |
1421 |
1423 |
0.59 |
|
|
|
| 8 |
A |
1382 |
1385 |
0.19 |
|
|
|
| 9 |
A |
1205 |
1207 |
12.01 |
|
|
|
| 10 |
A |
1084 |
1086 |
0.07 |
|
|
|
| 11 |
A |
1039 |
1041 |
3.23 |
|
|
|
| 12 |
A |
911 |
912 |
22.99 |
|
|
|
| 13 |
A |
677 |
678 |
110.91 |
|
|
|
| 14 |
A |
329 |
329 |
7.31 |
|
|
|
| 15 |
A |
284 |
284 |
0.37 |
|
|
|
| 16 |
A |
167 |
167 |
0.66 |
|
|
|
| 17 |
B |
3357 |
3363 |
2.45 |
|
|
|
| 18 |
B |
3011 |
3015 |
59.07 |
|
|
|
| 19 |
B |
2966 |
2971 |
77.55 |
|
|
|
| 20 |
B |
2862 |
2867 |
13.00 |
|
|
|
| 21 |
B |
1453 |
1456 |
8.02 |
|
|
|
| 22 |
B |
1406 |
1409 |
16.02 |
|
|
|
| 23 |
B |
1389 |
1391 |
1.59 |
|
|
|
| 24 |
B |
1369 |
1371 |
1.57 |
|
|
|
| 25 |
B |
1114 |
1115 |
2.45 |
|
|
|
| 26 |
B |
1084 |
1086 |
15.63 |
|
|
|
| 27 |
B |
962 |
964 |
0.02 |
|
|
|
| 28 |
B |
757 |
758 |
28.43 |
|
|
|
| 29 |
B |
487 |
488 |
2.02 |
|
|
|
| 30 |
B |
218 |
218 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23032.3 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 23069.1 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.149 |
|
|
|
| 2 |
N |
-0.149 |
|
|
|
| 3 |
C |
0.064 |
|
|
|
| 4 |
C |
0.064 |
|
|
|
| 5 |
H |
0.078 |
|
|
|
| 6 |
H |
0.078 |
|
|
|
| 7 |
H |
0.005 |
|
|
|
| 8 |
H |
-0.005 |
|
|
|
| 9 |
H |
0.006 |
|
|
|
| 10 |
H |
0.005 |
|
|
|
| 11 |
H |
-0.005 |
|
|
|
| 12 |
H |
0.006 |
|
|
|
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 |
1.248 |
1.248 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.102 |
-1.554 |
0.000 |
| y |
-1.554 |
-26.280 |
0.000 |
| z |
0.000 |
0.000 |
-29.607 |
|
| Traceless |
| | x | y | z |
| x |
3.841 |
-1.554 |
0.000 |
| y |
-1.554 |
0.575 |
0.000 |
| z |
0.000 |
0.000 |
-4.416 |
|
| Polar |
| 3z2-r2 | -8.832 |
| x2-y2 | 2.178 |
| xy | -1.554 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.551 |
-0.177 |
0.000 |
| y |
-0.177 |
7.299 |
0.000 |
| z |
0.000 |
0.000 |
5.552 |
<r2> (average value of r
2) Å
2
| <r2> |
94.303 |
| (<r2>)1/2 |
9.711 |