Vibrational Frequencies calculated at BLYP/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 |
3623 |
3604 |
35.89 |
|
|
|
2 |
A |
3053 |
3037 |
22.48 |
|
|
|
3 |
A |
3051 |
3035 |
19.42 |
|
|
|
4 |
A |
3042 |
3026 |
35.22 |
|
|
|
5 |
A |
3027 |
3011 |
18.94 |
|
|
|
6 |
A |
2974 |
2958 |
20.10 |
|
|
|
7 |
A |
2964 |
2949 |
22.00 |
|
|
|
8 |
A |
2948 |
2932 |
25.49 |
|
|
|
9 |
A |
1480 |
1472 |
9.56 |
|
|
|
10 |
A |
1461 |
1454 |
3.17 |
|
|
|
11 |
A |
1454 |
1446 |
3.84 |
|
|
|
12 |
A |
1446 |
1438 |
2.96 |
|
|
|
13 |
A |
1376 |
1369 |
7.09 |
|
|
|
14 |
A |
1360 |
1353 |
16.62 |
|
|
|
15 |
A |
1336 |
1329 |
10.62 |
|
|
|
16 |
A |
1314 |
1307 |
1.57 |
|
|
|
17 |
A |
1261 |
1255 |
53.69 |
|
|
|
18 |
A |
1155 |
1149 |
6.08 |
|
|
|
19 |
A |
1118 |
1112 |
28.62 |
|
|
|
20 |
A |
1093 |
1088 |
11.84 |
|
|
|
21 |
A |
923 |
918 |
2.09 |
|
|
|
22 |
A |
905 |
900 |
0.04 |
|
|
|
23 |
A |
858 |
853 |
10.36 |
|
|
|
24 |
A |
829 |
825 |
9.68 |
|
|
|
25 |
A |
781 |
777 |
6.43 |
|
|
|
26 |
A |
472 |
469 |
7.37 |
|
|
|
27 |
A |
453 |
450 |
3.64 |
|
|
|
28 |
A |
341 |
339 |
0.53 |
|
|
|
29 |
A |
270 |
268 |
2.47 |
|
|
|
30 |
A |
234 |
233 |
8.09 |
|
|
|
31 |
A |
197 |
196 |
8.34 |
|
|
|
32 |
A |
175 |
174 |
113.20 |
|
|
|
33 |
A |
125 |
124 |
4.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23549.4 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 23424.6 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.375 |
|
|
|
2 |
H |
0.345 |
|
|
|
3 |
O |
-0.149 |
|
|
|
4 |
C |
-0.471 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
C |
-0.549 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.143 |
|
|
|
11 |
H |
0.167 |
|
|
|
12 |
C |
0.136 |
|
|
|
13 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.979 |
1.230 |
0.616 |
1.688 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.892 |
-2.076 |
-3.627 |
y |
-2.076 |
-33.761 |
0.467 |
z |
-3.627 |
0.467 |
-31.931 |
|
Traceless |
| x | y | z |
x |
2.954 |
-2.076 |
-3.627 |
y |
-2.076 |
-2.850 |
0.467 |
z |
-3.627 |
0.467 |
-0.105 |
|
Polar |
3z2-r2 | -0.209 |
x2-y2 | 3.869 |
xy | -2.076 |
xz | -3.627 |
yz | 0.467 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
137.438 |
(<r2>)1/2 |
11.723 |