Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3276 |
3146 |
10.07 |
|
|
|
2 |
A |
3190 |
3063 |
0.86 |
|
|
|
3 |
A |
3149 |
3024 |
5.10 |
|
|
|
4 |
A |
3147 |
3022 |
39.54 |
|
|
|
5 |
A |
3092 |
2970 |
22.09 |
|
|
|
6 |
A |
3081 |
2959 |
51.66 |
|
|
|
7 |
A |
3044 |
2923 |
26.13 |
|
|
|
8 |
A |
3022 |
2902 |
53.53 |
|
|
|
9 |
A |
1740 |
1671 |
99.05 |
|
|
|
10 |
A |
1538 |
1477 |
7.14 |
|
|
|
11 |
A |
1530 |
1469 |
10.26 |
|
|
|
12 |
A |
1518 |
1458 |
11.30 |
|
|
|
13 |
A |
1509 |
1449 |
4.01 |
|
|
|
14 |
A |
1505 |
1445 |
3.02 |
|
|
|
15 |
A |
1454 |
1396 |
4.72 |
|
|
|
16 |
A |
1432 |
1375 |
23.91 |
|
|
|
17 |
A |
1315 |
1263 |
185.71 |
|
|
|
18 |
A |
1219 |
1170 |
0.47 |
|
|
|
19 |
A |
1182 |
1135 |
4.63 |
|
|
|
20 |
A |
1133 |
1088 |
108.23 |
|
|
|
21 |
A |
1084 |
1041 |
2.53 |
|
|
|
22 |
A |
1034 |
993 |
3.66 |
|
|
|
23 |
A |
939 |
902 |
6.65 |
|
|
|
24 |
A |
854 |
820 |
55.87 |
|
|
|
25 |
A |
812 |
780 |
8.38 |
|
|
|
26 |
A |
748 |
719 |
2.21 |
|
|
|
27 |
A |
539 |
517 |
5.57 |
|
|
|
28 |
A |
478 |
459 |
3.64 |
|
|
|
29 |
A |
424 |
407 |
0.66 |
|
|
|
30 |
A |
309 |
297 |
1.13 |
|
|
|
31 |
A |
240 |
230 |
0.94 |
|
|
|
32 |
A |
191 |
183 |
1.52 |
|
|
|
33 |
A |
83 |
80 |
6.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24904.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23915.4 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.211 |
0.113 |
|
0.030 |
2 |
H |
0.145 |
0.022 |
|
0.046 |
3 |
H |
0.166 |
0.051 |
|
0.074 |
4 |
H |
0.143 |
0.022 |
|
0.041 |
5 |
O |
-0.481 |
-0.369 |
|
-0.350 |
6 |
C |
-0.530 |
-0.291 |
|
-0.460 |
7 |
H |
0.160 |
0.080 |
|
0.126 |
8 |
H |
0.165 |
0.093 |
|
0.137 |
9 |
H |
0.165 |
0.083 |
|
0.129 |
10 |
C |
0.424 |
0.424 |
|
0.483 |
11 |
C |
-0.419 |
-0.600 |
|
-0.683 |
12 |
H |
0.132 |
0.184 |
|
0.215 |
13 |
H |
0.141 |
0.188 |
|
0.213 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.848 |
1.516 |
0.569 |
1.828 |
CHELPG |
0.832 |
1.522 |
0.563 |
1.824 |
AIM |
|
|
|
|
ESP |
0.846 |
1.540 |
0.572 |
1.848 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.084 |
-0.081 |
0.429 |
y |
-0.081 |
-31.310 |
-0.503 |
z |
0.429 |
-0.503 |
-32.899 |
|
Traceless |
| x | y | z |
x |
4.021 |
-0.081 |
0.429 |
y |
-0.081 |
-0.819 |
-0.503 |
z |
0.429 |
-0.503 |
-3.202 |
|
Polar |
3z2-r2 | -6.404 |
x2-y2 | 3.227 |
xy | -0.081 |
xz | 0.429 |
yz | -0.503 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.907 |
1.000 |
-0.280 |
y |
1.000 |
7.171 |
-0.151 |
z |
-0.280 |
-0.151 |
4.576 |
<r2> (average value of r
2) Å
2
<r2> |
129.180 |
(<r2>)1/2 |
11.366 |