Vibrational Frequencies calculated at HF_cp_opt/6-311+G(3df,2pd)
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' |
4222 |
3842 |
113.31 |
|
|
|
2 |
A' |
4041 |
3678 |
326.97 |
|
|
|
3 |
A' |
3814 |
3471 |
10.80 |
|
|
|
4 |
A' |
3691 |
3359 |
0.02 |
|
|
|
5 |
A' |
1788 |
1627 |
9.00 |
|
|
|
6 |
A' |
1776 |
1616 |
83.54 |
|
|
|
7 |
A' |
1156 |
1052 |
195.44 |
|
|
|
8 |
A' |
401 |
365 |
94.53 |
|
|
|
9 |
A' |
168 |
153 |
52.28 |
|
|
|
10 |
A' |
141 |
129 |
7.13 |
|
|
|
11 |
A" |
3811 |
3468 |
12.16 |
|
|
|
12 |
A" |
1786 |
1625 |
22.28 |
|
|
|
13 |
A" |
620 |
564 |
146.96 |
|
|
|
14 |
A" |
164 |
150 |
43.95 |
|
|
|
15 |
A" |
16 |
15 |
80.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13797.5 cm
-1
Scaled (by 0.91) Zero Point Vibrational Energy (zpe) 12555.7 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_cp_opt/6-311+G(3df,2pd)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
N |
-0.210 |
|
|
|
4 |
H |
0.000 |
|
|
|
5 |
H |
0.070 |
|
|
|
6 |
H |
0.070 |
|
|
|
7 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.280 |
-3.128 |
0.000 |
3.380 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.276 |
-0.031 |
0.000 |
y |
-0.031 |
-4.289 |
0.000 |
z |
0.000 |
0.000 |
-6.169 |
|
Traceless |
| x | y | z |
x |
-1.047 |
-0.031 |
0.000 |
y |
-0.031 |
1.934 |
0.000 |
z |
0.000 |
0.000 |
-0.887 |
|
Polar |
3z2-r2 | -1.773 |
x2-y2 | -1.987 |
xy | -0.031 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.712 |
0.022 |
0.000 |
y |
0.022 |
1.804 |
0.000 |
z |
0.000 |
0.000 |
1.707 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |