Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
3237 |
3094 |
7.23 |
|
|
|
2 |
A1 |
3194 |
3054 |
12.84 |
|
|
|
3 |
A1 |
3185 |
3045 |
16.60 |
|
|
|
4 |
A1 |
1652 |
1579 |
50.23 |
|
|
|
5 |
A1 |
1463 |
1399 |
62.59 |
|
|
|
6 |
A1 |
1182 |
1130 |
1.35 |
|
|
|
7 |
A1 |
1096 |
1048 |
1.27 |
|
|
|
8 |
A1 |
1024 |
979 |
4.71 |
|
|
|
9 |
A1 |
701 |
671 |
3.39 |
|
|
|
10 |
A2 |
1010 |
966 |
0.00 |
|
|
|
11 |
A2 |
410 |
392 |
0.00 |
|
|
|
12 |
B1 |
1039 |
994 |
0.01 |
|
|
|
13 |
B1 |
992 |
948 |
0.16 |
|
|
|
14 |
B1 |
828 |
792 |
2.64 |
|
|
|
15 |
B1 |
736 |
704 |
45.78 |
|
|
|
16 |
B1 |
353 |
337 |
3.17 |
|
|
|
17 |
B2 |
3188 |
3048 |
20.25 |
|
|
|
18 |
B2 |
1648 |
1575 |
90.74 |
|
|
|
19 |
B2 |
1510 |
1443 |
8.69 |
|
|
|
20 |
B2 |
1401 |
1339 |
0.07 |
|
|
|
21 |
B2 |
1272 |
1216 |
6.75 |
|
|
|
22 |
B2 |
1217 |
1164 |
6.47 |
|
|
|
23 |
B2 |
1101 |
1053 |
2.84 |
|
|
|
24 |
B2 |
636 |
608 |
12.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17037.5 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 16287.9 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.131 |
|
|
|
2 |
C |
0.051 |
|
|
|
3 |
C |
-0.034 |
|
|
|
4 |
C |
-0.034 |
|
|
|
5 |
N |
-0.186 |
|
|
|
6 |
N |
-0.186 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.131 |
|
|
|
10 |
H |
0.131 |
|
|
|
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 |
2.311 |
2.311 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.556 |
0.000 |
0.000 |
y |
0.000 |
-36.623 |
0.000 |
z |
0.000 |
0.000 |
-30.348 |
|
Traceless |
| x | y | z |
x |
-2.071 |
0.000 |
0.000 |
y |
0.000 |
-3.670 |
0.000 |
z |
0.000 |
0.000 |
5.741 |
|
Polar |
3z2-r2 | 11.483 |
x2-y2 | 1.066 |
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 |
4.495 |
0.000 |
0.000 |
y |
0.000 |
9.105 |
0.000 |
z |
0.000 |
0.000 |
9.683 |
<r2> (average value of r
2) Å
2
<r2> |
113.684 |
(<r2>)1/2 |
10.662 |