Vibrational Frequencies calculated at PBE1PBE/6-311G*
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 |
3834 |
3674 |
6.75 |
|
|
|
2 |
A |
3625 |
3475 |
0.46 |
|
|
|
3 |
A |
3540 |
3393 |
0.78 |
|
|
|
4 |
A |
3139 |
3009 |
34.72 |
|
|
|
5 |
A |
3046 |
2920 |
72.74 |
|
|
|
6 |
A |
1728 |
1656 |
36.93 |
|
|
|
7 |
A |
1514 |
1451 |
0.28 |
|
|
|
8 |
A |
1447 |
1387 |
47.21 |
|
|
|
9 |
A |
1411 |
1352 |
1.96 |
|
|
|
10 |
A |
1396 |
1338 |
2.51 |
|
|
|
11 |
A |
1186 |
1137 |
34.75 |
|
|
|
12 |
A |
1127 |
1081 |
28.14 |
|
|
|
13 |
A |
1045 |
1001 |
250.94 |
|
|
|
14 |
A |
924 |
886 |
3.11 |
|
|
|
15 |
A |
850 |
815 |
174.66 |
|
|
|
16 |
A |
485 |
465 |
56.54 |
|
|
|
17 |
A |
437 |
419 |
125.76 |
|
|
|
18 |
A |
319 |
306 |
78.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15526.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 14882.2 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 PBE1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.751 |
|
|
|
2 |
C |
-0.127 |
|
|
|
3 |
O |
-0.559 |
|
|
|
4 |
H |
0.325 |
|
|
|
5 |
H |
0.311 |
|
|
|
6 |
H |
0.206 |
|
|
|
7 |
H |
0.229 |
|
|
|
8 |
H |
0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.308 |
-1.287 |
1.385 |
1.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.720 |
-1.476 |
-2.051 |
y |
-1.476 |
-17.114 |
-1.459 |
z |
-2.051 |
-1.459 |
-16.536 |
|
Traceless |
| x | y | z |
x |
-6.895 |
-1.476 |
-2.051 |
y |
-1.476 |
3.014 |
-1.459 |
z |
-2.051 |
-1.459 |
3.881 |
|
Polar |
3z2-r2 | 7.761 |
x2-y2 | -6.606 |
xy | -1.476 |
xz | -2.051 |
yz | -1.459 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.650 |
-0.070 |
-0.095 |
y |
-0.070 |
3.428 |
-0.165 |
z |
-0.095 |
-0.165 |
3.420 |
<r2> (average value of r
2) Å
2
<r2> |
49.409 |
(<r2>)1/2 |
7.029 |