Vibrational Frequencies calculated at wB97X-D/LANL2DZ
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 |
3721 |
3721 |
23.54 |
|
|
|
2 |
A |
3211 |
3211 |
3.58 |
|
|
|
3 |
A |
3142 |
3142 |
0.13 |
|
|
|
4 |
A |
3065 |
3065 |
2.07 |
|
|
|
5 |
A |
1721 |
1721 |
235.03 |
|
|
|
6 |
A |
1568 |
1568 |
65.75 |
|
|
|
7 |
A |
1548 |
1548 |
0.00 |
|
|
|
8 |
A |
1521 |
1521 |
2.19 |
|
|
|
9 |
A |
1496 |
1496 |
56.15 |
|
|
|
10 |
A |
1237 |
1237 |
4.87 |
|
|
|
11 |
A |
1204 |
1204 |
23.29 |
|
|
|
12 |
A |
1177 |
1177 |
0.01 |
|
|
|
13 |
A |
935 |
935 |
9.82 |
|
|
|
14 |
A |
506 |
506 |
1.43 |
|
|
|
15 |
A |
347 |
347 |
0.19 |
|
|
|
16 |
A |
249 |
249 |
2.31 |
|
|
|
17 |
A |
164 |
164 |
0.00 |
|
|
|
18 |
A |
27 |
27 |
0.00 |
|
|
|
19 |
B |
3716 |
3716 |
10.62 |
|
|
|
20 |
B |
3211 |
3211 |
1.65 |
|
|
|
21 |
B |
3143 |
3143 |
110.50 |
|
|
|
22 |
B |
3063 |
3063 |
176.49 |
|
|
|
23 |
B |
1612 |
1612 |
449.72 |
|
|
|
24 |
B |
1549 |
1549 |
30.92 |
|
|
|
25 |
B |
1532 |
1532 |
112.35 |
|
|
|
26 |
B |
1503 |
1503 |
0.72 |
|
|
|
27 |
B |
1303 |
1303 |
209.60 |
|
|
|
28 |
B |
1183 |
1183 |
33.29 |
|
|
|
29 |
B |
1182 |
1182 |
9.46 |
|
|
|
30 |
B |
1076 |
1076 |
0.01 |
|
|
|
31 |
B |
763 |
763 |
36.64 |
|
|
|
32 |
B |
701 |
701 |
2.77 |
|
|
|
33 |
B |
560 |
560 |
319.65 |
|
|
|
34 |
B |
375 |
375 |
29.24 |
|
|
|
35 |
B |
129 |
129 |
15.91 |
|
|
|
36 |
B |
60 |
60 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26748.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 26748.7 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 wB97X-D/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.411 |
|
|
|
2 |
O |
-0.379 |
|
|
|
3 |
N |
-0.467 |
|
|
|
4 |
N |
-0.467 |
|
|
|
5 |
C |
-0.553 |
|
|
|
6 |
C |
-0.553 |
|
|
|
7 |
H |
0.309 |
|
|
|
8 |
H |
0.309 |
|
|
|
9 |
H |
0.210 |
|
|
|
10 |
H |
0.210 |
|
|
|
11 |
H |
0.276 |
|
|
|
12 |
H |
0.276 |
|
|
|
13 |
H |
0.209 |
|
|
|
14 |
H |
0.209 |
|
|
|
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 |
-4.564 |
4.564 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.186 |
0.033 |
0.000 |
y |
0.033 |
-28.766 |
0.000 |
z |
0.000 |
0.000 |
-36.771 |
|
Traceless |
| x | y | z |
x |
-5.418 |
0.033 |
0.000 |
y |
0.033 |
8.713 |
0.000 |
z |
0.000 |
0.000 |
-3.295 |
|
Polar |
3z2-r2 | -6.590 |
x2-y2 | -9.421 |
xy | 0.033 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.861 |
0.023 |
0.000 |
y |
0.023 |
9.104 |
0.000 |
z |
0.000 |
0.000 |
7.024 |
<r2> (average value of r
2) Å
2
<r2> |
196.804 |
(<r2>)1/2 |
14.029 |