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 |
4100 |
3684 |
32.04 |
|
|
|
2 |
A |
3818 |
3431 |
1.93 |
|
|
|
3 |
A |
3730 |
3352 |
1.01 |
|
|
|
4 |
A |
3314 |
2978 |
50.15 |
|
|
|
5 |
A |
3228 |
2901 |
81.84 |
|
|
|
6 |
A |
1845 |
1657 |
34.28 |
|
|
|
7 |
A |
1667 |
1498 |
1.11 |
|
|
|
8 |
A |
1572 |
1412 |
66.82 |
|
|
|
9 |
A |
1522 |
1368 |
0.15 |
|
|
|
10 |
A |
1511 |
1357 |
11.44 |
|
|
|
11 |
A |
1260 |
1132 |
42.82 |
|
|
|
12 |
A |
1198 |
1077 |
68.32 |
|
|
|
13 |
A |
1154 |
1037 |
245.40 |
|
|
|
14 |
A |
989 |
888 |
2.72 |
|
|
|
15 |
A |
943 |
847 |
159.73 |
|
|
|
16 |
A |
519 |
466 |
52.25 |
|
|
|
17 |
A |
422 |
380 |
127.55 |
|
|
|
18 |
A |
313 |
281 |
89.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16551.7 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 14871.7 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 |
N |
-0.835 |
|
|
|
2 |
C |
0.139 |
|
|
|
3 |
O |
-0.735 |
|
|
|
4 |
H |
0.344 |
|
|
|
5 |
H |
0.328 |
|
|
|
6 |
H |
0.152 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.427 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.190 |
-1.209 |
1.395 |
1.856 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.785 |
-1.508 |
-2.214 |
y |
-1.508 |
-16.842 |
-1.492 |
z |
-2.214 |
-1.492 |
-16.486 |
|
Traceless |
| x | y | z |
x |
-7.121 |
-1.508 |
-2.214 |
y |
-1.508 |
3.293 |
-1.492 |
z |
-2.214 |
-1.492 |
3.828 |
|
Polar |
3z2-r2 | 7.655 |
x2-y2 | -6.943 |
xy | -1.508 |
xz | -2.214 |
yz | -1.492 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.978 |
-0.128 |
-0.073 |
y |
-0.128 |
2.968 |
-0.169 |
z |
-0.073 |
-0.169 |
3.101 |
<r2> (average value of r
2) Å
2
<r2> |
48.830 |
(<r2>)1/2 |
6.988 |