Vibrational Frequencies calculated at HF/CEP-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 |
4155 |
3731 |
41.31 |
|
|
|
2 |
A |
4135 |
3713 |
61.98 |
|
|
|
3 |
A |
3318 |
2980 |
89.30 |
|
|
|
4 |
A |
3306 |
2969 |
44.65 |
|
|
|
5 |
A |
3292 |
2957 |
56.27 |
|
|
|
6 |
A |
3235 |
2905 |
99.19 |
|
|
|
7 |
A |
3223 |
2894 |
13.44 |
|
|
|
8 |
A |
3177 |
2853 |
106.84 |
|
|
|
9 |
A |
1630 |
1463 |
2.02 |
|
|
|
10 |
A |
1626 |
1461 |
3.24 |
|
|
|
11 |
A |
1619 |
1454 |
7.68 |
|
|
|
12 |
A |
1593 |
1431 |
9.00 |
|
|
|
13 |
A |
1553 |
1395 |
36.44 |
|
|
|
14 |
A |
1511 |
1357 |
15.85 |
|
|
|
15 |
A |
1502 |
1348 |
30.88 |
|
|
|
16 |
A |
1468 |
1319 |
61.25 |
|
|
|
17 |
A |
1396 |
1253 |
77.94 |
|
|
|
18 |
A |
1327 |
1191 |
29.79 |
|
|
|
19 |
A |
1276 |
1145 |
19.91 |
|
|
|
20 |
A |
1190 |
1069 |
76.73 |
|
|
|
21 |
A |
1164 |
1045 |
16.45 |
|
|
|
22 |
A |
1148 |
1031 |
92.79 |
|
|
|
23 |
A |
1021 |
917 |
6.20 |
|
|
|
24 |
A |
995 |
893 |
19.40 |
|
|
|
25 |
A |
912 |
819 |
12.45 |
|
|
|
26 |
A |
556 |
499 |
29.53 |
|
|
|
27 |
A |
506 |
454 |
56.76 |
|
|
|
28 |
A |
469 |
421 |
159.33 |
|
|
|
29 |
A |
382 |
343 |
15.56 |
|
|
|
30 |
A |
311 |
279 |
90.96 |
|
|
|
31 |
A |
263 |
237 |
6.56 |
|
|
|
32 |
A |
239 |
214 |
0.52 |
|
|
|
33 |
A |
154 |
138 |
4.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26825.3 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 24089.1 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.620 |
|
|
|
2 |
H |
0.436 |
|
|
|
3 |
O |
-0.590 |
|
|
|
4 |
H |
0.416 |
|
|
|
5 |
C |
-0.118 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.097 |
|
|
|
8 |
C |
0.171 |
|
|
|
9 |
H |
0.076 |
|
|
|
10 |
C |
-0.347 |
|
|
|
11 |
H |
0.109 |
|
|
|
12 |
H |
0.092 |
|
|
|
13 |
H |
0.148 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.509 |
-1.986 |
1.845 |
2.758 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.057 |
2.051 |
3.196 |
y |
2.051 |
-32.051 |
0.180 |
z |
3.196 |
0.180 |
-29.504 |
|
Traceless |
| x | y | z |
x |
-3.279 |
2.051 |
3.196 |
y |
2.051 |
-0.271 |
0.180 |
z |
3.196 |
0.180 |
3.550 |
|
Polar |
3z2-r2 | 7.101 |
x2-y2 | -2.005 |
xy | 2.051 |
xz | 3.196 |
yz | 0.180 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.025 |
0.312 |
0.174 |
y |
0.312 |
5.338 |
-0.081 |
z |
0.174 |
-0.081 |
5.041 |
<r2> (average value of r
2) Å
2
<r2> |
111.854 |
(<r2>)1/2 |
10.576 |