Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
3295 |
3152 |
0.19 |
|
|
|
2 |
A |
3200 |
3061 |
0.88 |
|
|
|
3 |
A |
3174 |
3036 |
6.71 |
|
|
|
4 |
A |
3089 |
2954 |
16.39 |
|
|
|
5 |
A |
1537 |
1471 |
6.58 |
|
|
|
6 |
A |
1504 |
1439 |
15.49 |
|
|
|
7 |
A |
1482 |
1418 |
13.37 |
|
|
|
8 |
A |
1463 |
1399 |
12.26 |
|
|
|
9 |
A |
1447 |
1384 |
1.99 |
|
|
|
10 |
A |
1344 |
1286 |
18.20 |
|
|
|
11 |
A |
1341 |
1283 |
8.84 |
|
|
|
12 |
A |
1284 |
1228 |
13.11 |
|
|
|
13 |
A |
1173 |
1122 |
10.61 |
|
|
|
14 |
A |
1156 |
1106 |
0.06 |
|
|
|
15 |
A |
1071 |
1024 |
32.34 |
|
|
|
16 |
A |
1054 |
1008 |
12.28 |
|
|
|
17 |
A |
1043 |
998 |
1.10 |
|
|
|
18 |
A |
915 |
875 |
12.65 |
|
|
|
19 |
A |
737 |
705 |
5.83 |
|
|
|
20 |
A |
735 |
703 |
13.62 |
|
|
|
21 |
A |
708 |
677 |
7.29 |
|
|
|
22 |
A |
379 |
363 |
5.33 |
|
|
|
23 |
A |
237 |
227 |
5.30 |
|
|
|
24 |
A |
66 |
63 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16717.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 15990.1 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 wB97X-D/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.142 |
|
|
|
2 |
C |
0.144 |
|
|
|
3 |
N |
-0.211 |
|
|
|
4 |
N |
-0.242 |
|
|
|
5 |
N |
-0.029 |
|
|
|
6 |
N |
-0.124 |
|
|
|
7 |
H |
0.155 |
|
|
|
8 |
H |
0.153 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
C |
-0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.523 |
-1.495 |
0.000 |
2.932 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.170 |
-4.174 |
0.001 |
y |
-4.174 |
-39.845 |
-0.001 |
z |
0.001 |
-0.001 |
-34.078 |
|
Traceless |
| x | y | z |
x |
8.791 |
-4.174 |
0.001 |
y |
-4.174 |
-8.721 |
-0.001 |
z |
0.001 |
-0.001 |
-0.070 |
|
Polar |
3z2-r2 | -0.139 |
x2-y2 | 11.675 |
xy | -4.174 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.612 |
-0.154 |
0.000 |
y |
-0.154 |
6.616 |
0.000 |
z |
0.000 |
0.000 |
4.074 |
<r2> (average value of r
2) Å
2
<r2> |
122.984 |
(<r2>)1/2 |
11.090 |