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 |
A' |
3350 |
3191 |
0.49 |
|
|
|
2 |
A' |
3324 |
3166 |
0.63 |
|
|
|
3 |
A' |
3314 |
3157 |
2.87 |
|
|
|
4 |
A' |
1621 |
1544 |
19.14 |
|
|
|
5 |
A' |
1570 |
1496 |
31.39 |
|
|
|
6 |
A' |
1397 |
1331 |
4.13 |
|
|
|
7 |
A' |
1299 |
1238 |
0.24 |
|
|
|
8 |
A' |
1210 |
1153 |
31.48 |
|
|
|
9 |
A' |
1158 |
1104 |
10.70 |
|
|
|
10 |
A' |
1132 |
1078 |
1.71 |
|
|
|
11 |
A' |
1105 |
1053 |
46.04 |
|
|
|
12 |
A' |
939 |
894 |
17.77 |
|
|
|
13 |
A' |
923 |
880 |
15.06 |
|
|
|
14 |
A" |
901 |
858 |
2.34 |
|
|
|
15 |
A" |
850 |
809 |
25.07 |
|
|
|
16 |
A" |
784 |
747 |
41.37 |
|
|
|
17 |
A" |
665 |
633 |
29.15 |
|
|
|
18 |
A" |
630 |
600 |
6.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13086.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 12466.1 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 |
O |
-0.268 |
|
|
|
2 |
C |
0.147 |
|
|
|
3 |
N |
-0.292 |
|
|
|
4 |
C |
-0.128 |
|
|
|
5 |
C |
-0.001 |
|
|
|
6 |
H |
0.181 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.398 |
-0.884 |
0.000 |
1.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.738 |
-1.339 |
0.000 |
y |
-1.339 |
-22.477 |
0.000 |
z |
0.000 |
0.000 |
-30.147 |
|
Traceless |
| x | y | z |
x |
-5.426 |
-1.339 |
0.000 |
y |
-1.339 |
8.466 |
0.000 |
z |
0.000 |
0.000 |
-3.040 |
|
Polar |
3z2-r2 | -6.080 |
x2-y2 | -9.261 |
xy | -1.339 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.700 |
0.111 |
0.000 |
y |
0.111 |
7.058 |
0.000 |
z |
0.000 |
0.000 |
3.985 |
<r2> (average value of r
2) Å
2
<r2> |
75.678 |
(<r2>)1/2 |
8.699 |