Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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' |
3844 |
3671 |
57.35 |
|
|
|
2 |
A' |
3579 |
3419 |
6.78 |
|
|
|
3 |
A' |
3172 |
3030 |
10.00 |
|
|
|
4 |
A' |
3073 |
2935 |
4.83 |
|
|
|
5 |
A' |
1769 |
1690 |
262.16 |
|
|
|
6 |
A' |
1484 |
1418 |
27.26 |
|
|
|
7 |
A' |
1458 |
1392 |
74.75 |
|
|
|
8 |
A' |
1393 |
1331 |
1.11 |
|
|
|
9 |
A' |
1269 |
1212 |
92.16 |
|
|
|
10 |
A' |
1117 |
1067 |
185.89 |
|
|
|
11 |
A' |
1023 |
978 |
33.26 |
|
|
|
12 |
A' |
885 |
845 |
1.74 |
|
|
|
13 |
A' |
561 |
536 |
40.15 |
|
|
|
14 |
A' |
433 |
414 |
2.07 |
|
|
|
15 |
A" |
3146 |
3005 |
4.48 |
|
|
|
16 |
A" |
1474 |
1408 |
9.27 |
|
|
|
17 |
A" |
1074 |
1026 |
7.76 |
|
|
|
18 |
A" |
847 |
809 |
26.04 |
|
|
|
19 |
A" |
637 |
609 |
118.09 |
|
|
|
20 |
A" |
532 |
508 |
25.97 |
|
|
|
21 |
A" |
31i |
29i |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16369.2 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 15635.9 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.217 |
|
|
|
2 |
C |
-0.193 |
|
|
|
3 |
N |
-0.323 |
|
|
|
4 |
O |
-0.288 |
|
|
|
5 |
H |
0.069 |
|
|
|
6 |
H |
0.097 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.198 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.067 |
-1.190 |
0.000 |
1.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.275 |
-1.493 |
0.000 |
y |
-1.493 |
-27.229 |
0.000 |
z |
0.000 |
0.000 |
-24.951 |
|
Traceless |
| x | y | z |
x |
5.815 |
-1.493 |
0.000 |
y |
-1.493 |
-4.615 |
0.000 |
z |
0.000 |
0.000 |
-1.199 |
|
Polar |
3z2-r2 | -2.398 |
x2-y2 | 6.953 |
xy | -1.493 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.722 |
0.170 |
0.000 |
y |
0.170 |
6.429 |
0.000 |
z |
0.000 |
0.000 |
4.002 |
<r2> (average value of r
2) Å
2
<r2> |
74.341 |
(<r2>)1/2 |
8.622 |