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 |
3644 |
3518 |
81.83 |
|
|
|
2 |
A |
3147 |
3038 |
1.42 |
|
|
|
3 |
A |
3046 |
2940 |
11.50 |
|
|
|
4 |
A |
1584 |
1529 |
49.38 |
|
|
|
5 |
A |
1500 |
1448 |
1.27 |
|
|
|
6 |
A |
1428 |
1378 |
1.72 |
|
|
|
7 |
A |
1406 |
1358 |
31.79 |
|
|
|
8 |
A |
1364 |
1317 |
4.29 |
|
|
|
9 |
A |
1271 |
1227 |
21.50 |
|
|
|
10 |
A |
1101 |
1063 |
1.61 |
|
|
|
11 |
A |
1079 |
1041 |
19.64 |
|
|
|
12 |
A |
1033 |
997 |
13.77 |
|
|
|
13 |
A |
1003 |
968 |
2.56 |
|
|
|
14 |
A |
982 |
948 |
5.68 |
|
|
|
15 |
A |
685 |
661 |
2.27 |
|
|
|
16 |
A |
342 |
330 |
3.99 |
|
|
|
17 |
A |
3098 |
2991 |
7.89 |
|
|
|
18 |
A |
1487 |
1435 |
11.30 |
|
|
|
19 |
A |
1070 |
1033 |
0.94 |
|
|
|
20 |
A |
732 |
706 |
5.81 |
|
|
|
21 |
A |
699 |
674 |
25.92 |
|
|
|
22 |
A |
566 |
547 |
60.38 |
|
|
|
23 |
A |
263 |
254 |
0.09 |
|
|
|
24 |
A |
65 |
63 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16296.6 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 15732.8 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 |
-0.043 |
|
|
|
2 |
C |
-0.010 |
|
|
|
3 |
C |
-0.423 |
|
|
|
4 |
H |
0.145 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
N |
-0.094 |
|
|
|
8 |
N |
-0.077 |
|
|
|
9 |
N |
-0.078 |
|
|
|
10 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.255 |
4.139 |
0.000 |
5.936 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.657 |
-0.374 |
0.000 |
y |
-0.374 |
-37.432 |
0.000 |
z |
0.000 |
0.000 |
-34.734 |
|
Traceless |
| x | y | z |
x |
1.426 |
-0.374 |
0.000 |
y |
-0.374 |
-2.736 |
0.000 |
z |
0.000 |
0.000 |
1.310 |
|
Polar |
3z2-r2 | 2.621 |
x2-y2 | 2.774 |
xy | -0.374 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.514 |
0.264 |
0.000 |
y |
0.264 |
8.831 |
0.000 |
z |
0.000 |
0.000 |
4.773 |
<r2> (average value of r
2) Å
2
<r2> |
128.917 |
(<r2>)1/2 |
11.354 |