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 |
3284 |
3170 |
0.07 |
|
|
|
2 |
A |
3174 |
3064 |
0.62 |
|
|
|
3 |
A |
3140 |
3031 |
6.19 |
|
|
|
4 |
A |
3069 |
2963 |
17.18 |
|
|
|
5 |
A |
1515 |
1463 |
5.84 |
|
|
|
6 |
A |
1483 |
1431 |
12.15 |
|
|
|
7 |
A |
1479 |
1428 |
11.69 |
|
|
|
8 |
A |
1456 |
1406 |
1.09 |
|
|
|
9 |
A |
1406 |
1357 |
16.59 |
|
|
|
10 |
A |
1316 |
1271 |
11.27 |
|
|
|
11 |
A |
1290 |
1245 |
11.31 |
|
|
|
12 |
A |
1230 |
1188 |
10.67 |
|
|
|
13 |
A |
1156 |
1116 |
11.12 |
|
|
|
14 |
A |
1151 |
1112 |
0.01 |
|
|
|
15 |
A |
1044 |
1008 |
22.09 |
|
|
|
16 |
A |
1036 |
1000 |
14.22 |
|
|
|
17 |
A |
1013 |
978 |
13.22 |
|
|
|
18 |
A |
884 |
854 |
13.27 |
|
|
|
19 |
A |
721 |
696 |
6.68 |
|
|
|
20 |
A |
714 |
689 |
12.55 |
|
|
|
21 |
A |
690 |
667 |
4.97 |
|
|
|
22 |
A |
376 |
363 |
5.55 |
|
|
|
23 |
A |
233 |
225 |
4.95 |
|
|
|
24 |
A |
84 |
81 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16472.1 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15902.1 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.123 |
|
|
|
2 |
C |
-0.134 |
|
|
|
3 |
N |
-0.082 |
|
|
|
4 |
N |
-0.057 |
|
|
|
5 |
N |
-0.103 |
|
|
|
6 |
N |
0.037 |
|
|
|
7 |
H |
0.156 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.156 |
|
|
|
10 |
C |
-0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.559 |
-1.511 |
-0.001 |
2.972 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.799 |
-4.232 |
0.001 |
y |
-4.232 |
-40.663 |
0.000 |
z |
0.001 |
0.000 |
-34.556 |
|
Traceless |
| x | y | z |
x |
8.810 |
-4.232 |
0.001 |
y |
-4.232 |
-8.985 |
0.000 |
z |
0.001 |
0.000 |
0.175 |
|
Polar |
3z2-r2 | 0.350 |
x2-y2 | 11.864 |
xy | -4.232 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.198 |
-0.059 |
-0.001 |
y |
-0.059 |
7.286 |
0.000 |
z |
-0.001 |
0.000 |
4.795 |
<r2> (average value of r
2) Å
2
<r2> |
124.258 |
(<r2>)1/2 |
11.147 |