Vibrational Frequencies calculated at HF/CEP-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 |
4069 |
3668 |
15.15 |
|
|
|
2 |
A |
3973 |
3581 |
11.19 |
|
|
|
3 |
A |
3832 |
3454 |
5.31 |
|
|
|
4 |
A |
3377 |
3044 |
59.41 |
|
|
|
5 |
A |
3277 |
2954 |
109.62 |
|
|
|
6 |
A |
1829 |
1649 |
61.02 |
|
|
|
7 |
A |
1647 |
1485 |
0.18 |
|
|
|
8 |
A |
1547 |
1395 |
43.09 |
|
|
|
9 |
A |
1481 |
1335 |
1.05 |
|
|
|
10 |
A |
1432 |
1291 |
22.97 |
|
|
|
11 |
A |
1242 |
1120 |
135.20 |
|
|
|
12 |
A |
1169 |
1054 |
22.14 |
|
|
|
13 |
A |
1057 |
953 |
269.17 |
|
|
|
14 |
A |
959 |
865 |
2.02 |
|
|
|
15 |
A |
617 |
556 |
283.69 |
|
|
|
16 |
A |
466 |
420 |
148.16 |
|
|
|
17 |
A |
389 |
350 |
114.27 |
|
|
|
18 |
A |
248 |
224 |
217.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16306.0 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 14698.2 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 HF/CEP-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.609 |
|
|
|
2 |
C |
-0.116 |
|
|
|
3 |
O |
-0.549 |
|
|
|
4 |
H |
0.309 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.354 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.330 |
-1.033 |
1.714 |
2.403 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.611 |
-1.593 |
-2.401 |
y |
-1.593 |
-17.167 |
-1.466 |
z |
-2.401 |
-1.466 |
-16.459 |
|
Traceless |
| x | y | z |
x |
-6.798 |
-1.593 |
-2.401 |
y |
-1.593 |
2.869 |
-1.466 |
z |
-2.401 |
-1.466 |
3.930 |
|
Polar |
3z2-r2 | 7.859 |
x2-y2 | -6.444 |
xy | -1.593 |
xz | -2.401 |
yz | -1.466 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.055 |
-0.045 |
-0.013 |
y |
-0.045 |
2.715 |
-0.207 |
z |
-0.013 |
-0.207 |
2.893 |
<r2> (average value of r
2) Å
2
<r2> |
44.134 |
(<r2>)1/2 |
6.643 |