Vibrational Frequencies calculated at wB97X-D/6-31+G**
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' |
3565 |
3395 |
0.11 |
|
|
|
2 |
A' |
3274 |
3117 |
16.51 |
|
|
|
3 |
A' |
3177 |
3026 |
7.24 |
|
|
|
4 |
A' |
3118 |
2970 |
48.63 |
|
|
|
5 |
A' |
1668 |
1589 |
27.03 |
|
|
|
6 |
A' |
1528 |
1455 |
19.86 |
|
|
|
7 |
A' |
1429 |
1361 |
25.00 |
|
|
|
8 |
A' |
1256 |
1196 |
1.95 |
|
|
|
9 |
A' |
1195 |
1138 |
6.02 |
|
|
|
10 |
A' |
1065 |
1014 |
18.76 |
|
|
|
11 |
A' |
1021 |
972 |
3.33 |
|
|
|
12 |
A' |
851 |
811 |
32.31 |
|
|
|
13 |
A' |
801 |
763 |
138.38 |
|
|
|
14 |
A' |
787 |
749 |
17.30 |
|
|
|
15 |
A' |
416 |
396 |
6.74 |
|
|
|
16 |
A" |
3660 |
3485 |
3.86 |
|
|
|
17 |
A" |
3262 |
3106 |
0.22 |
|
|
|
18 |
A" |
3171 |
3020 |
22.54 |
|
|
|
19 |
A" |
1469 |
1399 |
2.60 |
|
|
|
20 |
A" |
1268 |
1207 |
1.92 |
|
|
|
21 |
A" |
1209 |
1151 |
0.27 |
|
|
|
22 |
A" |
1135 |
1081 |
1.08 |
|
|
|
23 |
A" |
1083 |
1031 |
2.48 |
|
|
|
24 |
A" |
914 |
870 |
11.83 |
|
|
|
25 |
A" |
855 |
814 |
5.17 |
|
|
|
26 |
A" |
406 |
386 |
6.45 |
|
|
|
27 |
A" |
271 |
258 |
38.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21925.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20879.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.251 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
N |
-0.620 |
|
|
|
4 |
C |
-0.263 |
|
|
|
5 |
C |
-0.263 |
|
|
|
6 |
H |
0.298 |
|
|
|
7 |
H |
0.298 |
|
|
|
8 |
H |
0.157 |
|
|
|
9 |
H |
0.157 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.872 |
1.056 |
0.000 |
1.370 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.130 |
0.802 |
0.000 |
y |
0.802 |
-23.520 |
0.000 |
z |
0.000 |
0.000 |
-24.721 |
|
Traceless |
| x | y | z |
x |
-3.009 |
0.802 |
0.000 |
y |
0.802 |
2.405 |
0.000 |
z |
0.000 |
0.000 |
0.605 |
|
Polar |
3z2-r2 | 1.209 |
x2-y2 | -3.610 |
xy | 0.802 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.028 |
0.363 |
0.000 |
y |
0.363 |
6.556 |
0.000 |
z |
0.000 |
0.000 |
6.176 |
<r2> (average value of r
2) Å
2
<r2> |
77.645 |
(<r2>)1/2 |
8.812 |