Vibrational Frequencies calculated at B3PW91/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 |
3504 |
3382 |
0.28 |
|
|
|
| 2 |
A |
3119 |
3010 |
2.33 |
|
|
|
| 3 |
A |
3069 |
2962 |
7.60 |
|
|
|
| 4 |
A |
2982 |
2878 |
120.00 |
|
|
|
| 5 |
A |
1539 |
1485 |
1.26 |
|
|
|
| 6 |
A |
1487 |
1435 |
1.22 |
|
|
|
| 7 |
A |
1461 |
1410 |
0.03 |
|
|
|
| 8 |
A |
1422 |
1372 |
0.02 |
|
|
|
| 9 |
A |
1259 |
1215 |
13.08 |
|
|
|
| 10 |
A |
1153 |
1113 |
1.08 |
|
|
|
| 11 |
A |
1123 |
1084 |
0.04 |
|
|
|
| 12 |
A |
940 |
907 |
10.11 |
|
|
|
| 13 |
A |
730 |
705 |
145.76 |
|
|
|
| 14 |
A |
340 |
329 |
8.90 |
|
|
|
| 15 |
A |
290 |
280 |
0.53 |
|
|
|
| 16 |
A |
179 |
173 |
0.49 |
|
|
|
| 17 |
B |
3521 |
3398 |
1.17 |
|
|
|
| 18 |
B |
3119 |
3010 |
47.37 |
|
|
|
| 19 |
B |
3070 |
2962 |
71.14 |
|
|
|
| 20 |
B |
2967 |
2863 |
11.91 |
|
|
|
| 21 |
B |
1497 |
1444 |
9.91 |
|
|
|
| 22 |
B |
1450 |
1399 |
18.15 |
|
|
|
| 23 |
B |
1439 |
1388 |
1.80 |
|
|
|
| 24 |
B |
1408 |
1359 |
0.57 |
|
|
|
| 25 |
B |
1163 |
1122 |
4.75 |
|
|
|
| 26 |
B |
1121 |
1082 |
12.91 |
|
|
|
| 27 |
B |
1030 |
994 |
0.65 |
|
|
|
| 28 |
B |
759 |
733 |
32.76 |
|
|
|
| 29 |
B |
509 |
491 |
2.71 |
|
|
|
| 30 |
B |
221 |
213 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23936.0 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 23098.2 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/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.202 |
|
|
|
| 2 |
N |
-0.202 |
|
|
|
| 3 |
C |
-0.011 |
|
|
|
| 4 |
C |
-0.011 |
|
|
|
| 5 |
H |
0.105 |
|
|
|
| 6 |
H |
0.105 |
|
|
|
| 7 |
H |
0.043 |
|
|
|
| 8 |
H |
0.026 |
|
|
|
| 9 |
H |
0.040 |
|
|
|
| 10 |
H |
0.043 |
|
|
|
| 11 |
H |
0.026 |
|
|
|
| 12 |
H |
0.040 |
|
|
|
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 |
1.292 |
1.292 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.669 |
-1.649 |
0.000 |
| y |
-1.649 |
-25.689 |
0.000 |
| z |
0.000 |
0.000 |
-29.092 |
|
| Traceless |
| | x | y | z |
| x |
3.722 |
-1.649 |
0.000 |
| y |
-1.649 |
0.691 |
0.000 |
| z |
0.000 |
0.000 |
-4.413 |
|
| Polar |
| 3z2-r2 | -8.826 |
| x2-y2 | 2.021 |
| xy | -1.649 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.286 |
-0.176 |
0.000 |
| y |
-0.176 |
6.745 |
0.000 |
| z |
0.000 |
0.000 |
5.288 |
<r2> (average value of r
2) Å
2
| <r2> |
91.795 |
| (<r2>)1/2 |
9.581 |