Vibrational Frequencies calculated at B2PLYP/TZVP
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 |
3826 |
3652 |
18.19 |
|
|
|
2 |
A |
3629 |
3463 |
3.48 |
|
|
|
3 |
A |
3536 |
3374 |
1.56 |
|
|
|
4 |
A |
3154 |
3010 |
26.92 |
|
|
|
5 |
A |
3069 |
2929 |
56.20 |
|
|
|
6 |
A |
1683 |
1606 |
33.60 |
|
|
|
7 |
A |
1521 |
1452 |
0.07 |
|
|
|
8 |
A |
1450 |
1384 |
39.27 |
|
|
|
9 |
A |
1404 |
1340 |
0.86 |
|
|
|
10 |
A |
1379 |
1316 |
5.04 |
|
|
|
11 |
A |
1175 |
1121 |
32.52 |
|
|
|
12 |
A |
1105 |
1054 |
31.44 |
|
|
|
13 |
A |
993 |
947 |
250.11 |
|
|
|
14 |
A |
925 |
883 |
2.83 |
|
|
|
15 |
A |
811 |
774 |
166.55 |
|
|
|
16 |
A |
484 |
462 |
60.52 |
|
|
|
17 |
A |
416 |
397 |
99.03 |
|
|
|
18 |
A |
303 |
289 |
75.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15429.6 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 14726.0 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.418 |
|
|
|
2 |
C |
-0.062 |
|
|
|
3 |
O |
-0.384 |
|
|
|
4 |
H |
0.199 |
|
|
|
5 |
H |
0.191 |
|
|
|
6 |
H |
0.108 |
|
|
|
7 |
H |
0.122 |
|
|
|
8 |
H |
0.244 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.502 |
-1.143 |
1.334 |
1.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.229 |
-1.587 |
-2.002 |
y |
-1.587 |
-17.493 |
-1.454 |
z |
-2.002 |
-1.454 |
-16.940 |
|
Traceless |
| x | y | z |
x |
-7.012 |
-1.587 |
-2.002 |
y |
-1.587 |
3.091 |
-1.454 |
z |
-2.002 |
-1.454 |
3.921 |
|
Polar |
3z2-r2 | 7.842 |
x2-y2 | -6.736 |
xy | -1.587 |
xz | -2.002 |
yz | -1.454 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.120 |
-0.027 |
-0.068 |
y |
-0.027 |
3.764 |
-0.126 |
z |
-0.068 |
-0.126 |
3.678 |
<r2> (average value of r
2) Å
2
<r2> |
50.044 |
(<r2>)1/2 |
7.074 |