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' |
3217 |
3064 |
1.40 |
|
|
|
2 |
A' |
3110 |
2963 |
0.83 |
|
|
|
3 |
A' |
1500 |
1429 |
48.89 |
|
|
|
4 |
A' |
1484 |
1414 |
51.81 |
|
|
|
5 |
A' |
1420 |
1353 |
10.54 |
|
|
|
6 |
A' |
1144 |
1090 |
1.25 |
|
|
|
7 |
A' |
958 |
912 |
8.27 |
|
|
|
8 |
A' |
680 |
648 |
22.43 |
|
|
|
9 |
A' |
616 |
587 |
4.87 |
|
|
|
10 |
A" |
3252 |
3098 |
0.02 |
|
|
|
11 |
A" |
1706 |
1625 |
382.88 |
|
|
|
12 |
A" |
1472 |
1402 |
38.44 |
|
|
|
13 |
A" |
1122 |
1069 |
11.44 |
|
|
|
14 |
A" |
491 |
467 |
0.95 |
|
|
|
15 |
A" |
17i |
16i |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11077.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 10552.4 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 |
C |
-0.398 |
|
|
|
2 |
N |
0.119 |
|
|
|
3 |
H |
0.208 |
|
|
|
4 |
H |
0.205 |
|
|
|
5 |
H |
0.205 |
|
|
|
6 |
O |
-0.170 |
|
|
|
7 |
O |
-0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.026 |
-3.863 |
0.000 |
3.863 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.665 |
-0.092 |
0.000 |
y |
-0.092 |
-22.264 |
0.000 |
z |
0.000 |
0.000 |
-26.722 |
|
Traceless |
| x | y | z |
x |
2.828 |
-0.092 |
0.000 |
y |
-0.092 |
1.929 |
0.000 |
z |
0.000 |
0.000 |
-4.757 |
|
Polar |
3z2-r2 | -9.515 |
x2-y2 | 0.599 |
xy | -0.092 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.031 |
-0.048 |
0.000 |
y |
-0.048 |
4.448 |
0.000 |
z |
0.000 |
0.000 |
5.531 |
<r2> (average value of r
2) Å
2
<r2> |
64.063 |
(<r2>)1/2 |
8.004 |