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 |
A1 |
3084 |
2950 |
49.18 |
|
|
|
2 |
A1 |
2930 |
2803 |
208.11 |
|
|
|
3 |
A1 |
1509 |
1443 |
31.32 |
|
|
|
4 |
A1 |
1497 |
1431 |
0.25 |
|
|
|
5 |
A1 |
1214 |
1161 |
22.33 |
|
|
|
6 |
A1 |
862 |
825 |
24.97 |
|
|
|
7 |
A1 |
365 |
349 |
8.84 |
|
|
|
8 |
A2 |
3126 |
2990 |
0.00 |
|
|
|
9 |
A2 |
1492 |
1427 |
0.00 |
|
|
|
10 |
A2 |
1078 |
1031 |
0.00 |
|
|
|
11 |
A2 |
241 |
231 |
0.00 |
|
|
|
12 |
E |
3130 |
2994 |
47.97 |
|
|
|
12 |
E |
3130 |
2994 |
47.70 |
|
|
|
13 |
E |
3081 |
2947 |
36.56 |
|
|
|
13 |
E |
3081 |
2947 |
36.62 |
|
|
|
14 |
E |
2918 |
2791 |
47.92 |
|
|
|
14 |
E |
2918 |
2791 |
47.81 |
|
|
|
15 |
E |
1517 |
1451 |
12.28 |
|
|
|
15 |
E |
1517 |
1451 |
12.30 |
|
|
|
16 |
E |
1487 |
1422 |
8.62 |
|
|
|
16 |
E |
1487 |
1422 |
8.59 |
|
|
|
17 |
E |
1452 |
1389 |
0.65 |
|
|
|
17 |
E |
1452 |
1389 |
0.65 |
|
|
|
18 |
E |
1331 |
1273 |
14.00 |
|
|
|
18 |
E |
1331 |
1273 |
14.04 |
|
|
|
19 |
E |
1128 |
1079 |
8.77 |
|
|
|
19 |
E |
1128 |
1079 |
8.77 |
|
|
|
20 |
E |
1083 |
1036 |
18.65 |
|
|
|
20 |
E |
1083 |
1036 |
18.65 |
|
|
|
21 |
E |
435 |
416 |
0.01 |
|
|
|
21 |
E |
435 |
416 |
0.01 |
|
|
|
22 |
E |
271 |
259 |
0.72 |
|
|
|
22 |
E |
271 |
259 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26529.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 25375.5 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 |
N |
-0.337 |
|
|
|
2 |
C |
-0.212 |
|
|
|
3 |
C |
-0.212 |
|
|
|
4 |
C |
-0.212 |
|
|
|
5 |
H |
0.085 |
|
|
|
6 |
H |
0.085 |
|
|
|
7 |
H |
0.085 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.119 |
|
|
|
10 |
H |
0.119 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.119 |
|
|
|
13 |
H |
0.119 |
|
|
|
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 |
-0.553 |
0.553 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.134 |
0.000 |
0.000 |
y |
0.000 |
-26.134 |
0.000 |
z |
0.000 |
0.000 |
-29.734 |
|
Traceless |
| x | y | z |
x |
1.800 |
0.000 |
0.000 |
y |
0.000 |
1.800 |
0.000 |
z |
0.000 |
0.000 |
-3.600 |
|
Polar |
3z2-r2 | -7.200 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.857 |
0.000 |
0.000 |
y |
0.000 |
6.855 |
-0.000 |
z |
0.000 |
-0.000 |
6.019 |
<r2> (average value of r
2) Å
2
<r2> |
89.988 |
(<r2>)1/2 |
9.486 |