Vibrational Frequencies calculated at LSDA/STO-3G
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 |
3410 |
3054 |
1.65 |
|
|
|
2 |
A |
3262 |
2921 |
4.81 |
|
|
|
3 |
A |
3225 |
2888 |
35.56 |
|
|
|
4 |
A |
1592 |
1426 |
1.02 |
|
|
|
5 |
A |
1409 |
1262 |
16.74 |
|
|
|
6 |
A |
1335 |
1196 |
3.27 |
|
|
|
7 |
A |
1251 |
1120 |
12.99 |
|
|
|
8 |
A |
1158 |
1037 |
7.99 |
|
|
|
9 |
A |
1066 |
955 |
5.79 |
|
|
|
10 |
A |
1002 |
898 |
0.30 |
|
|
|
11 |
A |
957 |
857 |
4.45 |
|
|
|
12 |
A |
919 |
823 |
7.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10292.4 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 9216.9 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.081 |
|
|
|
2 |
N |
-0.199 |
|
|
|
3 |
O |
-0.108 |
|
|
|
4 |
H |
0.105 |
|
|
|
5 |
H |
0.115 |
|
|
|
6 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.163 |
-0.784 |
1.441 |
2.010 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.569 |
-0.266 |
-1.494 |
y |
-0.266 |
-17.274 |
-1.213 |
z |
-1.494 |
-1.213 |
-15.563 |
|
Traceless |
| x | y | z |
x |
0.849 |
-0.266 |
-1.494 |
y |
-0.266 |
-1.708 |
-1.213 |
z |
-1.494 |
-1.213 |
0.859 |
|
Polar |
3z2-r2 | 1.718 |
x2-y2 | 1.704 |
xy | -0.266 |
xz | -1.494 |
yz | -1.213 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.193 |
0.047 |
-0.223 |
y |
0.047 |
1.452 |
-0.191 |
z |
-0.223 |
-0.191 |
1.384 |
<r2> (average value of r
2) Å
2
<r2> |
34.072 |
(<r2>)1/2 |
5.837 |