Vibrational Frequencies calculated at B1B95/3-21G
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' |
3855 |
3688 |
35.61 |
|
|
|
2 |
A' |
3625 |
3468 |
5.15 |
|
|
|
3 |
A' |
3570 |
3416 |
462.86 |
|
|
|
4 |
A' |
3488 |
3337 |
4.73 |
|
|
|
5 |
A' |
1763 |
1687 |
53.68 |
|
|
|
6 |
A' |
1714 |
1639 |
43.48 |
|
|
|
7 |
A' |
1161 |
1111 |
146.96 |
|
|
|
8 |
A' |
463 |
443 |
111.32 |
|
|
|
9 |
A' |
212 |
203 |
13.48 |
|
|
|
10 |
A' |
171 |
163 |
49.15 |
|
|
|
11 |
A" |
3627 |
3470 |
4.03 |
|
|
|
12 |
A" |
1721 |
1646 |
22.44 |
|
|
|
13 |
A" |
703 |
672 |
190.01 |
|
|
|
14 |
A" |
150 |
144 |
38.01 |
|
|
|
15 |
A" |
15 |
14 |
75.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13117.8 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12549.8 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 B1B95/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.442 |
|
|
|
2 |
O |
-0.860 |
|
|
|
3 |
N |
-0.941 |
|
|
|
4 |
H |
0.371 |
|
|
|
5 |
H |
0.333 |
|
|
|
6 |
H |
0.327 |
|
|
|
7 |
H |
0.327 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.261 |
-3.966 |
0.000 |
4.161 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.299 |
-3.430 |
0.000 |
y |
-3.430 |
-11.940 |
0.000 |
z |
0.000 |
0.000 |
-13.177 |
|
Traceless |
| x | y | z |
x |
1.260 |
-3.430 |
0.000 |
y |
-3.430 |
0.298 |
0.000 |
z |
0.000 |
0.000 |
-1.558 |
|
Polar |
3z2-r2 | -3.115 |
x2-y2 | 0.641 |
xy | -3.430 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.197 |
-0.121 |
0.000 |
y |
-0.121 |
2.591 |
0.000 |
z |
0.000 |
0.000 |
1.756 |
<r2> (average value of r
2) Å
2
<r2> |
56.682 |
(<r2>)1/2 |
7.529 |