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' |
3767 |
3620 |
63.57 |
|
|
|
2 |
A' |
3202 |
3076 |
6.02 |
|
|
|
3 |
A' |
3180 |
3055 |
4.57 |
|
|
|
4 |
A' |
3130 |
3007 |
13.28 |
|
|
|
5 |
A' |
3033 |
2915 |
15.39 |
|
|
|
6 |
A' |
1823 |
1752 |
371.68 |
|
|
|
7 |
A' |
1723 |
1655 |
25.12 |
|
|
|
8 |
A' |
1497 |
1438 |
14.28 |
|
|
|
9 |
A' |
1423 |
1367 |
6.37 |
|
|
|
10 |
A' |
1393 |
1339 |
93.10 |
|
|
|
11 |
A' |
1338 |
1286 |
3.20 |
|
|
|
12 |
A' |
1304 |
1253 |
5.65 |
|
|
|
13 |
A' |
1205 |
1158 |
215.05 |
|
|
|
14 |
A' |
1121 |
1077 |
34.18 |
|
|
|
15 |
A' |
977 |
939 |
15.69 |
|
|
|
16 |
A' |
885 |
850 |
19.49 |
|
|
|
17 |
A' |
626 |
602 |
54.35 |
|
|
|
18 |
A' |
500 |
480 |
3.43 |
|
|
|
19 |
A' |
384 |
369 |
3.43 |
|
|
|
20 |
A' |
192 |
185 |
1.01 |
|
|
|
21 |
A" |
3085 |
2964 |
14.81 |
|
|
|
22 |
A" |
1490 |
1432 |
7.43 |
|
|
|
23 |
A" |
1078 |
1036 |
1.19 |
|
|
|
24 |
A" |
1016 |
976 |
27.25 |
|
|
|
25 |
A" |
861 |
828 |
12.27 |
|
|
|
26 |
A" |
700 |
673 |
51.35 |
|
|
|
27 |
A" |
584 |
561 |
75.37 |
|
|
|
28 |
A" |
212 |
204 |
0.11 |
|
|
|
29 |
A" |
193 |
185 |
0.44 |
|
|
|
30 |
A" |
105 |
100 |
0.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21012.8 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 20189.1 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 |
0.565 |
|
|
|
2 |
C |
-0.116 |
|
|
|
3 |
C |
-0.034 |
|
|
|
4 |
C |
-0.361 |
|
|
|
5 |
O |
-0.504 |
|
|
|
6 |
O |
-0.480 |
|
|
|
7 |
H |
0.105 |
|
|
|
8 |
H |
0.122 |
|
|
|
9 |
H |
0.121 |
|
|
|
10 |
H |
0.130 |
|
|
|
11 |
H |
0.130 |
|
|
|
12 |
H |
0.321 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.616 |
-0.372 |
0.000 |
2.643 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.203 |
4.602 |
0.000 |
y |
4.602 |
-30.494 |
0.000 |
z |
0.000 |
0.000 |
-35.602 |
|
Traceless |
| x | y | z |
x |
-4.155 |
4.602 |
0.000 |
y |
4.602 |
5.909 |
0.000 |
z |
0.000 |
0.000 |
-1.754 |
|
Polar |
3z2-r2 | -3.508 |
x2-y2 | -6.709 |
xy | 4.602 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.955 |
0.907 |
0.000 |
y |
0.907 |
7.101 |
0.000 |
z |
0.000 |
0.000 |
3.875 |
<r2> (average value of r
2) Å
2
<r2> |
200.624 |
(<r2>)1/2 |
14.164 |