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 |
3140 |
3015 |
20.72 |
|
|
|
2 |
A |
3122 |
2998 |
3.41 |
|
|
|
3 |
A |
3086 |
2963 |
26.87 |
|
|
|
4 |
A |
3037 |
2916 |
7.91 |
|
|
|
5 |
A |
1539 |
1478 |
2.52 |
|
|
|
6 |
A |
1514 |
1454 |
4.77 |
|
|
|
7 |
A |
1470 |
1411 |
0.09 |
|
|
|
8 |
A |
1432 |
1376 |
0.88 |
|
|
|
9 |
A |
1178 |
1131 |
0.01 |
|
|
|
10 |
A |
1106 |
1062 |
1.25 |
|
|
|
11 |
A |
1070 |
1027 |
0.02 |
|
|
|
12 |
A |
908 |
872 |
19.45 |
|
|
|
13 |
A |
832 |
799 |
0.00 |
|
|
|
14 |
A |
551 |
529 |
2.59 |
|
|
|
15 |
A |
295 |
283 |
1.23 |
|
|
|
16 |
A |
180 |
172 |
0.00 |
|
|
|
17 |
A |
141 |
136 |
1.29 |
|
|
|
18 |
A |
3140 |
3015 |
43.97 |
|
|
|
19 |
A |
3121 |
2997 |
3.49 |
|
|
|
20 |
A |
3086 |
2963 |
26.92 |
|
|
|
21 |
A |
3036 |
2915 |
80.10 |
|
|
|
22 |
A |
2081 |
1998 |
10.18 |
|
|
|
23 |
A |
1523 |
1462 |
5.52 |
|
|
|
24 |
A |
1513 |
1453 |
5.12 |
|
|
|
25 |
A |
1429 |
1372 |
6.91 |
|
|
|
26 |
A |
1333 |
1280 |
23.79 |
|
|
|
27 |
A |
1110 |
1066 |
3.44 |
|
|
|
28 |
A |
1067 |
1024 |
0.38 |
|
|
|
29 |
A |
968 |
930 |
12.73 |
|
|
|
30 |
A |
713 |
685 |
15.66 |
|
|
|
31 |
A |
580 |
557 |
10.51 |
|
|
|
32 |
A |
233 |
223 |
0.50 |
|
|
|
33 |
A |
162 |
156 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24846.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23859.8 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 |
0.306 |
-0.051 |
|
-0.181 |
2 |
C |
-0.306 |
-0.150 |
|
-0.032 |
3 |
C |
-0.306 |
-0.150 |
|
-0.023 |
4 |
C |
-0.464 |
0.060 |
|
-0.157 |
5 |
C |
-0.464 |
0.060 |
|
-0.174 |
6 |
H |
0.147 |
0.093 |
|
0.090 |
7 |
H |
0.147 |
0.093 |
|
0.087 |
8 |
H |
0.156 |
0.002 |
|
0.052 |
9 |
H |
0.155 |
0.010 |
|
0.060 |
10 |
H |
0.159 |
0.009 |
|
0.077 |
11 |
H |
0.156 |
0.002 |
|
0.057 |
12 |
H |
0.155 |
0.010 |
|
0.063 |
13 |
H |
0.159 |
0.009 |
|
0.081 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.180 |
0.180 |
CHELPG |
0.000 |
0.000 |
-0.184 |
0.184 |
AIM |
|
|
|
|
ESP |
0.002 |
0.007 |
-0.211 |
0.211 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.639 |
-0.163 |
0.000 |
y |
-0.163 |
-27.907 |
0.000 |
z |
0.000 |
0.000 |
-31.800 |
|
Traceless |
| x | y | z |
x |
-1.786 |
-0.163 |
0.000 |
y |
-0.163 |
3.813 |
0.000 |
z |
0.000 |
0.000 |
-2.027 |
|
Polar |
3z2-r2 | -4.054 |
x2-y2 | -3.733 |
xy | -0.163 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.775 |
-1.006 |
0.000 |
y |
-1.006 |
13.299 |
0.000 |
z |
0.000 |
0.000 |
5.671 |
<r2> (average value of r
2) Å
2
<r2> |
172.565 |
(<r2>)1/2 |
13.136 |