Vibrational Frequencies calculated at B3LYP/TZVP
| 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 |
3517 |
3396 |
0.02 |
|
|
|
| 2 |
A |
3096 |
2989 |
2.67 |
|
|
|
| 3 |
A |
3053 |
2948 |
2.91 |
|
|
|
| 4 |
A |
2980 |
2877 |
129.37 |
|
|
|
| 5 |
A |
1550 |
1496 |
1.62 |
|
|
|
| 6 |
A |
1520 |
1467 |
0.90 |
|
|
|
| 7 |
A |
1492 |
1440 |
0.00 |
|
|
|
| 8 |
A |
1453 |
1403 |
0.05 |
|
|
|
| 9 |
A |
1251 |
1208 |
10.54 |
|
|
|
| 10 |
A |
1142 |
1103 |
0.21 |
|
|
|
| 11 |
A |
1118 |
1080 |
2.66 |
|
|
|
| 12 |
A |
931 |
899 |
18.30 |
|
|
|
| 13 |
A |
710 |
686 |
161.47 |
|
|
|
| 14 |
A |
341 |
329 |
10.28 |
|
|
|
| 15 |
A |
292 |
282 |
0.47 |
|
|
|
| 16 |
A |
183 |
177 |
0.16 |
|
|
|
| 17 |
B |
3535 |
3413 |
2.41 |
|
|
|
| 18 |
B |
3096 |
2989 |
56.27 |
|
|
|
| 19 |
B |
3054 |
2948 |
70.85 |
|
|
|
| 20 |
B |
2964 |
2862 |
9.90 |
|
|
|
| 21 |
B |
1523 |
1470 |
11.90 |
|
|
|
| 22 |
B |
1483 |
1431 |
15.68 |
|
|
|
| 23 |
B |
1464 |
1414 |
0.45 |
|
|
|
| 24 |
B |
1440 |
1390 |
0.42 |
|
|
|
| 25 |
B |
1173 |
1133 |
4.22 |
|
|
|
| 26 |
B |
1132 |
1092 |
13.98 |
|
|
|
| 27 |
B |
1011 |
976 |
0.11 |
|
|
|
| 28 |
B |
730 |
705 |
36.81 |
|
|
|
| 29 |
B |
507 |
490 |
3.13 |
|
|
|
| 30 |
B |
220 |
212 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23979.4 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 23149.7 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 B3LYP/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.261 |
|
|
|
| 2 |
N |
-0.261 |
|
|
|
| 3 |
C |
-0.292 |
|
|
|
| 4 |
C |
-0.292 |
|
|
|
| 5 |
H |
0.205 |
|
|
|
| 6 |
H |
0.205 |
|
|
|
| 7 |
H |
0.125 |
|
|
|
| 8 |
H |
0.106 |
|
|
|
| 9 |
H |
0.117 |
|
|
|
| 10 |
H |
0.125 |
|
|
|
| 11 |
H |
0.106 |
|
|
|
| 12 |
H |
0.117 |
|
|
|
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 |
1.539 |
1.539 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.322 |
-1.777 |
0.000 |
| y |
-1.777 |
-26.124 |
0.000 |
| z |
0.000 |
0.000 |
-30.117 |
|
| Traceless |
| | x | y | z |
| x |
3.798 |
-1.777 |
0.000 |
| y |
-1.777 |
1.096 |
0.000 |
| z |
0.000 |
0.000 |
-4.894 |
|
| Polar |
| 3z2-r2 | -9.788 |
| x2-y2 | 1.802 |
| xy | -1.777 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.789 |
-0.152 |
0.000 |
| y |
-0.152 |
7.310 |
0.000 |
| z |
0.000 |
0.000 |
5.996 |
<r2> (average value of r
2) Å
2
| <r2> |
92.716 |
| (<r2>)1/2 |
9.629 |