Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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 |
3844 |
3696 |
23.83 |
|
|
|
2 |
A |
3780 |
3634 |
51.53 |
|
|
|
3 |
A |
3140 |
3019 |
16.92 |
|
|
|
4 |
A |
3131 |
3010 |
27.09 |
|
|
|
5 |
A |
3095 |
2975 |
24.70 |
|
|
|
6 |
A |
3049 |
2931 |
17.69 |
|
|
|
7 |
A |
3015 |
2899 |
45.42 |
|
|
|
8 |
A |
2913 |
2801 |
76.47 |
|
|
|
9 |
A |
1496 |
1438 |
1.34 |
|
|
|
10 |
A |
1487 |
1429 |
3.12 |
|
|
|
11 |
A |
1480 |
1423 |
7.97 |
|
|
|
12 |
A |
1446 |
1390 |
33.95 |
|
|
|
13 |
A |
1409 |
1355 |
47.57 |
|
|
|
14 |
A |
1392 |
1338 |
3.21 |
|
|
|
15 |
A |
1380 |
1327 |
3.27 |
|
|
|
16 |
A |
1353 |
1301 |
48.45 |
|
|
|
17 |
A |
1298 |
1248 |
35.93 |
|
|
|
18 |
A |
1224 |
1177 |
16.03 |
|
|
|
19 |
A |
1187 |
1141 |
29.77 |
|
|
|
20 |
A |
1100 |
1057 |
22.93 |
|
|
|
21 |
A |
1092 |
1050 |
16.89 |
|
|
|
22 |
A |
1058 |
1017 |
107.01 |
|
|
|
23 |
A |
940 |
904 |
3.19 |
|
|
|
24 |
A |
923 |
887 |
14.43 |
|
|
|
25 |
A |
853 |
820 |
10.96 |
|
|
|
26 |
A |
554 |
533 |
112.80 |
|
|
|
27 |
A |
518 |
498 |
28.15 |
|
|
|
28 |
A |
476 |
458 |
5.60 |
|
|
|
29 |
A |
360 |
346 |
30.30 |
|
|
|
30 |
A |
342 |
328 |
52.69 |
|
|
|
31 |
A |
250 |
241 |
2.36 |
|
|
|
32 |
A |
219 |
211 |
0.31 |
|
|
|
33 |
A |
153 |
147 |
3.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24977.2 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 24013.1 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.461 |
|
|
|
2 |
H |
0.302 |
|
|
|
3 |
O |
-0.450 |
|
|
|
4 |
H |
0.305 |
|
|
|
5 |
C |
-0.116 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
C |
0.103 |
|
|
|
9 |
H |
0.076 |
|
|
|
10 |
C |
-0.454 |
|
|
|
11 |
H |
0.147 |
|
|
|
12 |
H |
0.134 |
|
|
|
13 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.522 |
-1.518 |
1.402 |
2.131 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.049 |
1.998 |
2.727 |
y |
1.998 |
-32.039 |
0.128 |
z |
2.727 |
0.128 |
-29.212 |
|
Traceless |
| x | y | z |
x |
-1.424 |
1.998 |
2.727 |
y |
1.998 |
-1.409 |
0.128 |
z |
2.727 |
0.128 |
2.833 |
|
Polar |
3z2-r2 | 5.665 |
x2-y2 | -0.010 |
xy | 1.998 |
xz | 2.727 |
yz | 0.128 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.862 |
0.219 |
0.147 |
y |
0.219 |
6.134 |
-0.056 |
z |
0.147 |
-0.056 |
5.804 |
<r2> (average value of r
2) Å
2
<r2> |
131.361 |
(<r2>)1/2 |
11.461 |