Vibrational Frequencies calculated at B3LYP/6-311G*
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 |
3780 |
3652 |
5.38 |
|
|
|
2 |
A |
3112 |
3007 |
32.82 |
|
|
|
3 |
A |
3106 |
3001 |
71.60 |
|
|
|
4 |
A |
3097 |
2993 |
4.90 |
|
|
|
5 |
A |
3079 |
2975 |
43.86 |
|
|
|
6 |
A |
3038 |
2936 |
13.74 |
|
|
|
7 |
A |
3021 |
2919 |
29.43 |
|
|
|
8 |
A |
2963 |
2864 |
65.99 |
|
|
|
9 |
A |
1528 |
1476 |
8.35 |
|
|
|
10 |
A |
1515 |
1464 |
6.32 |
|
|
|
11 |
A |
1505 |
1454 |
1.31 |
|
|
|
12 |
A |
1499 |
1449 |
1.68 |
|
|
|
13 |
A |
1444 |
1395 |
19.90 |
|
|
|
14 |
A |
1425 |
1377 |
21.05 |
|
|
|
15 |
A |
1406 |
1359 |
3.50 |
|
|
|
16 |
A |
1385 |
1338 |
16.40 |
|
|
|
17 |
A |
1291 |
1247 |
57.71 |
|
|
|
18 |
A |
1193 |
1153 |
32.79 |
|
|
|
19 |
A |
1164 |
1125 |
21.08 |
|
|
|
20 |
A |
1094 |
1057 |
25.56 |
|
|
|
21 |
A |
967 |
934 |
45.47 |
|
|
|
22 |
A |
953 |
921 |
3.97 |
|
|
|
23 |
A |
936 |
905 |
0.07 |
|
|
|
24 |
A |
823 |
796 |
3.61 |
|
|
|
25 |
A |
484 |
468 |
8.82 |
|
|
|
26 |
A |
415 |
401 |
12.10 |
|
|
|
27 |
A |
363 |
351 |
4.27 |
|
|
|
28 |
A |
321 |
310 |
126.04 |
|
|
|
29 |
A |
268 |
259 |
0.52 |
|
|
|
30 |
A |
224 |
216 |
3.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23698.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22900.0 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.007 |
|
|
0.612 |
2 |
C |
-0.619 |
|
|
-0.508 |
3 |
C |
-0.606 |
|
|
-0.417 |
4 |
O |
-0.562 |
|
|
-0.696 |
5 |
H |
0.175 |
|
|
-0.066 |
6 |
H |
0.192 |
|
|
0.101 |
7 |
H |
0.211 |
|
|
0.127 |
8 |
H |
0.202 |
|
|
0.121 |
9 |
H |
0.217 |
|
|
0.110 |
10 |
H |
0.198 |
|
|
0.083 |
11 |
H |
0.208 |
|
|
0.125 |
12 |
H |
0.377 |
|
|
0.406 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.222 |
-0.621 |
0.930 |
1.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.202 |
-0.657 |
0.920 |
1.650 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.844 |
-2.855 |
-0.287 |
y |
-2.855 |
-27.003 |
1.164 |
z |
-0.287 |
1.164 |
-27.031 |
|
Traceless |
| x | y | z |
x |
1.173 |
-2.855 |
-0.287 |
y |
-2.855 |
-0.566 |
1.164 |
z |
-0.287 |
1.164 |
-0.608 |
|
Polar |
3z2-r2 | -1.216 |
x2-y2 | 1.159 |
xy | -2.855 |
xz | -0.287 |
yz | 1.164 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.883 |
0.128 |
0.000 |
y |
0.128 |
5.685 |
0.000 |
z |
0.000 |
0.000 |
6.130 |
<r2> (average value of r
2) Å
2
<r2> |
89.608 |
(<r2>)1/2 |
9.466 |