Vibrational Frequencies calculated at HF/6-31G**
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 |
3730 |
3367 |
0.89 |
|
|
|
2 |
A |
3361 |
3034 |
36.15 |
|
|
|
3 |
A |
3265 |
2947 |
35.43 |
|
|
|
4 |
A |
1693 |
1528 |
8.49 |
|
|
|
5 |
A |
1476 |
1333 |
31.47 |
|
|
|
6 |
A |
1442 |
1301 |
55.17 |
|
|
|
7 |
A |
1395 |
1259 |
14.43 |
|
|
|
8 |
A |
1358 |
1226 |
0.23 |
|
|
|
9 |
A |
1204 |
1086 |
9.33 |
|
|
|
10 |
A |
1069 |
965 |
22.22 |
|
|
|
11 |
A |
1015 |
916 |
50.92 |
|
|
|
12 |
A |
914 |
825 |
8.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10961.5 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9893.8 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.217 |
|
|
|
2 |
N |
-0.319 |
|
|
|
3 |
O |
-0.464 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.463 |
-1.869 |
1.607 |
2.867 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.986 |
-0.124 |
-2.061 |
y |
-0.124 |
-19.100 |
-1.311 |
z |
-2.061 |
-1.311 |
-17.118 |
|
Traceless |
| x | y | z |
x |
2.123 |
-0.124 |
-2.061 |
y |
-0.124 |
-2.548 |
-1.311 |
z |
-2.061 |
-1.311 |
0.425 |
|
Polar |
3z2-r2 | 0.851 |
x2-y2 | 3.114 |
xy | -0.124 |
xz | -2.061 |
yz | -1.311 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.377 |
0.051 |
-0.132 |
y |
0.051 |
2.606 |
-0.108 |
z |
-0.132 |
-0.108 |
2.483 |
<r2> (average value of r
2) Å
2
<r2> |
32.366 |
(<r2>)1/2 |
5.689 |