Vibrational Frequencies calculated at HF_cp_opt/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' |
3837 |
3475 |
2.82 |
|
|
|
2 |
A' |
3740 |
3387 |
399.34 |
|
|
|
3 |
A' |
3265 |
2957 |
65.43 |
|
|
|
4 |
A' |
3156 |
2858 |
57.54 |
|
|
|
5 |
A' |
1806 |
1636 |
93.79 |
|
|
|
6 |
A' |
1704 |
1543 |
1.54 |
|
|
|
7 |
A' |
1643 |
1488 |
5.58 |
|
|
|
8 |
A' |
1561 |
1413 |
80.00 |
|
|
|
9 |
A' |
1203 |
1089 |
39.33 |
|
|
|
10 |
A' |
1114 |
1009 |
72.82 |
|
|
|
11 |
A' |
248 |
225 |
324.70 |
|
|
|
12 |
A' |
202 |
183 |
45.21 |
|
|
|
13 |
A' |
101 |
92 |
40.98 |
|
|
|
14 |
A" |
3970 |
3596 |
31.93 |
|
|
|
15 |
A" |
3183 |
2882 |
113.79 |
|
|
|
16 |
A" |
1689 |
1529 |
0.85 |
|
|
|
17 |
A" |
1257 |
1139 |
1.44 |
|
|
|
18 |
A" |
828 |
750 |
277.29 |
|
|
|
19 |
A" |
230 |
208 |
25.30 |
|
|
|
20 |
A" |
122 |
110 |
11.94 |
|
|
|
21 |
A" |
64 |
58 |
13.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17460.7 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15812.5 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
O |
0.000 |
|
|
|
3 |
O |
-0.736 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
H |
0.368 |
|
|
|
6 |
H |
0.368 |
|
|
|
7 |
H |
0.000 |
|
|
|
8 |
H |
0.000 |
|
|
|
9 |
H |
0.000 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.407 |
-0.157 |
0.000 |
4.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.972 |
7.280 |
0.000 |
y |
7.280 |
-17.887 |
0.000 |
z |
0.000 |
0.000 |
-17.472 |
|
Traceless |
| x | y | z |
x |
6.708 |
7.280 |
0.000 |
y |
7.280 |
-3.665 |
0.000 |
z |
0.000 |
0.000 |
-3.042 |
|
Polar |
3z2-r2 | -6.085 |
x2-y2 | 6.915 |
xy | 7.280 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.175 |
0.144 |
0.000 |
y |
0.144 |
0.465 |
0.000 |
z |
0.000 |
0.000 |
1.012 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |