Vibrational Frequencies calculated at B3LYP/3-21G
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' |
3222 |
3109 |
5.72 |
|
|
|
2 |
A' |
3211 |
3098 |
18.58 |
|
|
|
3 |
A' |
3185 |
3073 |
12.53 |
|
|
|
4 |
A' |
3179 |
3067 |
0.64 |
|
|
|
5 |
A' |
3030 |
2924 |
1.46 |
|
|
|
6 |
A' |
1713 |
1653 |
56.89 |
|
|
|
7 |
A' |
1685 |
1626 |
113.92 |
|
|
|
8 |
A' |
1613 |
1556 |
22.81 |
|
|
|
9 |
A' |
1471 |
1419 |
5.15 |
|
|
|
10 |
A' |
1464 |
1412 |
25.00 |
|
|
|
11 |
A' |
1434 |
1384 |
8.00 |
|
|
|
12 |
A' |
1352 |
1305 |
3.85 |
|
|
|
13 |
A' |
1274 |
1230 |
10.20 |
|
|
|
14 |
A' |
1236 |
1193 |
5.23 |
|
|
|
15 |
A' |
1162 |
1121 |
35.31 |
|
|
|
16 |
A' |
1001 |
966 |
15.57 |
|
|
|
17 |
A' |
964 |
930 |
0.24 |
|
|
|
18 |
A' |
945 |
912 |
5.09 |
|
|
|
19 |
A' |
732 |
707 |
6.75 |
|
|
|
20 |
A' |
589 |
568 |
1.74 |
|
|
|
21 |
A' |
498 |
481 |
9.12 |
|
|
|
22 |
A' |
442 |
427 |
7.17 |
|
|
|
23 |
A" |
3049 |
2942 |
1.39 |
|
|
|
24 |
A" |
1259 |
1215 |
3.10 |
|
|
|
25 |
A" |
1062 |
1025 |
1.85 |
|
|
|
26 |
A" |
1022 |
987 |
0.63 |
|
|
|
27 |
A" |
966 |
932 |
4.92 |
|
|
|
28 |
A" |
840 |
810 |
3.94 |
|
|
|
29 |
A" |
746 |
720 |
69.62 |
|
|
|
30 |
A" |
561 |
542 |
15.37 |
|
|
|
31 |
A" |
466 |
449 |
0.16 |
|
|
|
32 |
A" |
280 |
270 |
0.11 |
|
|
|
33 |
A" |
70 |
67 |
6.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22859.8 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22057.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.419 |
|
|
|
2 |
C |
-0.214 |
|
|
|
3 |
C |
-0.182 |
|
|
|
4 |
C |
-0.192 |
|
|
|
5 |
C |
-0.144 |
|
|
|
6 |
C |
-0.523 |
|
|
|
7 |
O |
-0.477 |
|
|
|
8 |
H |
0.209 |
|
|
|
9 |
H |
0.205 |
|
|
|
10 |
H |
0.195 |
|
|
|
11 |
H |
0.201 |
|
|
|
12 |
H |
0.252 |
|
|
|
13 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.380 |
-3.283 |
0.000 |
3.304 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.748 |
-0.296 |
0.000 |
y |
-0.296 |
-45.970 |
0.000 |
z |
0.000 |
0.000 |
-42.356 |
|
Traceless |
| x | y | z |
x |
9.415 |
-0.296 |
0.000 |
y |
-0.296 |
-7.418 |
0.000 |
z |
0.000 |
0.000 |
-1.997 |
|
Polar |
3z2-r2 | -3.994 |
x2-y2 | 11.222 |
xy | -0.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.881 |
-0.007 |
0.000 |
y |
-0.007 |
11.377 |
0.000 |
z |
0.000 |
0.000 |
3.523 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |