Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3736 |
3559 |
74.63 |
|
|
|
2 |
A1 |
3316 |
3159 |
0.13 |
|
|
|
3 |
A1 |
3286 |
3130 |
4.04 |
|
|
|
4 |
A1 |
1531 |
1458 |
13.76 |
|
|
|
5 |
A1 |
1450 |
1381 |
3.28 |
|
|
|
6 |
A1 |
1193 |
1137 |
3.05 |
|
|
|
7 |
A1 |
1109 |
1056 |
14.06 |
|
|
|
8 |
A1 |
1044 |
994 |
30.07 |
|
|
|
9 |
A1 |
902 |
859 |
0.31 |
|
|
|
10 |
A2 |
907 |
864 |
0.00 |
|
|
|
11 |
A2 |
701 |
668 |
0.00 |
|
|
|
12 |
A2 |
631 |
601 |
0.00 |
|
|
|
13 |
B1 |
855 |
815 |
4.33 |
|
|
|
14 |
B1 |
740 |
705 |
176.59 |
|
|
|
15 |
B1 |
642 |
612 |
0.03 |
|
|
|
16 |
B1 |
506 |
482 |
91.45 |
|
|
|
17 |
B2 |
3312 |
3155 |
3.05 |
|
|
|
18 |
B2 |
3273 |
3118 |
4.03 |
|
|
|
19 |
B2 |
1603 |
1527 |
2.02 |
|
|
|
20 |
B2 |
1493 |
1422 |
7.97 |
|
|
|
21 |
B2 |
1321 |
1258 |
2.47 |
|
|
|
22 |
B2 |
1181 |
1125 |
3.87 |
|
|
|
23 |
B2 |
1078 |
1027 |
29.64 |
|
|
|
24 |
B2 |
880 |
838 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18344.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 17474.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.291 |
|
|
|
2 |
H |
0.319 |
|
|
|
3 |
C |
-0.224 |
|
|
|
4 |
C |
-0.224 |
|
|
|
5 |
C |
-0.103 |
|
|
|
6 |
C |
-0.103 |
|
|
|
7 |
H |
0.161 |
|
|
|
8 |
H |
0.161 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
H |
0.152 |
|
|
|
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 |
1.955 |
1.955 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.432 |
0.000 |
0.000 |
y |
0.000 |
-26.757 |
0.000 |
z |
0.000 |
0.000 |
-23.494 |
|
Traceless |
| x | y | z |
x |
-9.306 |
0.000 |
0.000 |
y |
0.000 |
2.206 |
0.000 |
z |
0.000 |
0.000 |
7.100 |
|
Polar |
3z2-r2 | 14.201 |
x2-y2 | -7.675 |
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 |
5.226 |
0.000 |
0.000 |
y |
0.000 |
8.718 |
0.000 |
z |
0.000 |
0.000 |
8.492 |
<r2> (average value of r
2) Å
2
<r2> |
85.563 |
(<r2>)1/2 |
9.250 |