Vibrational Frequencies calculated at wB97X-D/CEP-121G
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' |
3709 |
3709 |
26.58 |
|
|
|
2 |
A' |
3517 |
3517 |
11.99 |
|
|
|
3 |
A' |
3170 |
3170 |
15.89 |
|
|
|
4 |
A' |
3047 |
3047 |
8.73 |
|
|
|
5 |
A' |
1709 |
1709 |
214.79 |
|
|
|
6 |
A' |
1511 |
1511 |
36.68 |
|
|
|
7 |
A' |
1460 |
1460 |
60.62 |
|
|
|
8 |
A' |
1410 |
1410 |
8.75 |
|
|
|
9 |
A' |
1234 |
1234 |
107.62 |
|
|
|
10 |
A' |
1078 |
1078 |
163.63 |
|
|
|
11 |
A' |
1024 |
1024 |
110.50 |
|
|
|
12 |
A' |
870 |
870 |
0.96 |
|
|
|
13 |
A' |
530 |
530 |
48.56 |
|
|
|
14 |
A' |
418 |
418 |
4.32 |
|
|
|
15 |
A" |
3154 |
3154 |
9.33 |
|
|
|
16 |
A" |
1499 |
1499 |
14.10 |
|
|
|
17 |
A" |
1095 |
1095 |
10.09 |
|
|
|
18 |
A" |
859 |
859 |
51.43 |
|
|
|
19 |
A" |
625 |
625 |
189.66 |
|
|
|
20 |
A" |
514 |
514 |
27.69 |
|
|
|
21 |
A" |
53 |
53 |
1.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16241.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16241.6 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/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.008 |
|
|
|
2 |
C |
-0.601 |
|
|
|
3 |
N |
-0.208 |
|
|
|
4 |
O |
-0.400 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.202 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
H |
0.387 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.793 |
-0.724 |
0.000 |
1.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.857 |
-0.555 |
0.000 |
y |
-0.555 |
-27.925 |
0.000 |
z |
0.000 |
0.000 |
-25.140 |
|
Traceless |
| x | y | z |
x |
6.675 |
-0.555 |
0.000 |
y |
-0.555 |
-5.426 |
0.000 |
z |
0.000 |
0.000 |
-1.249 |
|
Polar |
3z2-r2 | -2.497 |
x2-y2 | 8.068 |
xy | -0.555 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.199 |
0.238 |
0.000 |
y |
0.238 |
6.139 |
0.000 |
z |
0.000 |
0.000 |
3.340 |
<r2> (average value of r
2) Å
2
<r2> |
65.174 |
(<r2>)1/2 |
8.073 |