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 |
3860 |
3677 |
19.79 |
|
|
|
2 |
A |
3602 |
3431 |
1.21 |
|
|
|
3 |
A |
3518 |
3351 |
0.43 |
|
|
|
4 |
A |
3124 |
2976 |
34.44 |
|
|
|
5 |
A |
3029 |
2885 |
70.55 |
|
|
|
6 |
A |
1664 |
1585 |
20.65 |
|
|
|
7 |
A |
1498 |
1427 |
0.07 |
|
|
|
8 |
A |
1434 |
1366 |
51.13 |
|
|
|
9 |
A |
1390 |
1324 |
2.34 |
|
|
|
10 |
A |
1379 |
1314 |
1.95 |
|
|
|
11 |
A |
1182 |
1126 |
33.88 |
|
|
|
12 |
A |
1135 |
1081 |
31.79 |
|
|
|
13 |
A |
1060 |
1009 |
217.91 |
|
|
|
14 |
A |
927 |
883 |
3.56 |
|
|
|
15 |
A |
864 |
823 |
135.87 |
|
|
|
16 |
A |
487 |
464 |
47.63 |
|
|
|
17 |
A |
416 |
396 |
100.31 |
|
|
|
18 |
A |
302 |
288 |
63.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15434.5 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 14702.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.231 |
|
|
|
2 |
C |
0.131 |
|
|
|
3 |
O |
-0.293 |
|
|
|
4 |
H |
0.093 |
|
|
|
5 |
H |
0.082 |
|
|
|
6 |
H |
0.032 |
|
|
|
7 |
H |
0.052 |
|
|
|
8 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.248 |
-1.185 |
1.208 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.999 |
-1.291 |
-1.858 |
y |
-1.291 |
-16.752 |
-1.352 |
z |
-1.858 |
-1.352 |
-16.519 |
|
Traceless |
| x | y | z |
x |
-6.363 |
-1.291 |
-1.858 |
y |
-1.291 |
3.007 |
-1.352 |
z |
-1.858 |
-1.352 |
3.356 |
|
Polar |
3z2-r2 | 6.712 |
x2-y2 | -6.247 |
xy | -1.291 |
xz | -1.858 |
yz | -1.352 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.426 |
-0.116 |
-0.089 |
y |
-0.116 |
3.359 |
-0.165 |
z |
-0.089 |
-0.165 |
3.345 |
<r2> (average value of r
2) Å
2
<r2> |
49.181 |
(<r2>)1/2 |
7.013 |