Vibrational Frequencies calculated at HF/6-31+G**
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 |
4240 |
3834 |
157.41 |
|
|
|
2 |
A |
4080 |
3689 |
279.52 |
|
|
|
3 |
A |
3293 |
2978 |
30.59 |
|
|
|
4 |
A |
3292 |
2976 |
37.45 |
|
|
|
5 |
A |
3219 |
2910 |
132.19 |
|
|
|
6 |
A |
3218 |
2910 |
0.00 |
|
|
|
7 |
A |
3170 |
2866 |
72.44 |
|
|
|
8 |
A |
3157 |
2855 |
57.88 |
|
|
|
9 |
A |
1760 |
1591 |
90.56 |
|
|
|
10 |
A |
1642 |
1485 |
0.79 |
|
|
|
11 |
A |
1628 |
1472 |
2.65 |
|
|
|
12 |
A |
1627 |
1471 |
11.87 |
|
|
|
13 |
A |
1626 |
1470 |
10.94 |
|
|
|
14 |
A |
1615 |
1460 |
0.00 |
|
|
|
15 |
A |
1593 |
1441 |
6.95 |
|
|
|
16 |
A |
1394 |
1260 |
15.57 |
|
|
|
17 |
A |
1330 |
1202 |
163.83 |
|
|
|
18 |
A |
1303 |
1178 |
13.55 |
|
|
|
19 |
A |
1268 |
1146 |
0.01 |
|
|
|
20 |
A |
1218 |
1102 |
52.63 |
|
|
|
21 |
A |
1025 |
927 |
60.24 |
|
|
|
22 |
A |
610 |
551 |
123.19 |
|
|
|
23 |
A |
443 |
400 |
5.37 |
|
|
|
24 |
A |
306 |
277 |
103.28 |
|
|
|
25 |
A |
253 |
229 |
22.61 |
|
|
|
26 |
A |
199 |
180 |
0.00 |
|
|
|
27 |
A |
142 |
128 |
1.06 |
|
|
|
28 |
A |
121 |
109 |
144.62 |
|
|
|
29 |
A |
39 |
35 |
8.99 |
|
|
|
30 |
A |
38 |
34 |
9.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24422.8 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 22083.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.450 |
|
|
|
2 |
O |
-0.793 |
|
|
|
3 |
O |
-0.495 |
|
|
|
4 |
C |
-0.120 |
|
|
|
5 |
C |
-0.120 |
|
|
|
6 |
H |
0.355 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.110 |
|
|
|
10 |
H |
0.139 |
|
|
|
11 |
H |
0.114 |
|
|
|
12 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.155 |
-0.001 |
-1.342 |
3.428 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.517 |
-0.003 |
-5.895 |
y |
-0.003 |
-24.242 |
0.002 |
z |
-5.895 |
0.002 |
-26.196 |
|
Traceless |
| x | y | z |
x |
-4.298 |
-0.003 |
-5.895 |
y |
-0.003 |
3.614 |
0.002 |
z |
-5.895 |
0.002 |
0.684 |
|
Polar |
3z2-r2 | 1.367 |
x2-y2 | -5.275 |
xy | -0.003 |
xz | -5.895 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.212 |
0.000 |
-0.097 |
y |
0.000 |
5.251 |
0.000 |
z |
-0.097 |
0.000 |
4.619 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |