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' |
3743 |
3617 |
47.46 |
|
|
|
2 |
A' |
3182 |
3074 |
9.53 |
|
|
|
3 |
A' |
3164 |
3058 |
3.94 |
|
|
|
4 |
A' |
3108 |
3003 |
18.22 |
|
|
|
5 |
A' |
3023 |
2921 |
18.09 |
|
|
|
6 |
A' |
1808 |
1747 |
415.52 |
|
|
|
7 |
A' |
1713 |
1655 |
24.41 |
|
|
|
8 |
A' |
1502 |
1452 |
18.17 |
|
|
|
9 |
A' |
1426 |
1378 |
7.65 |
|
|
|
10 |
A' |
1385 |
1338 |
56.60 |
|
|
|
11 |
A' |
1343 |
1298 |
4.85 |
|
|
|
12 |
A' |
1312 |
1268 |
5.24 |
|
|
|
13 |
A' |
1213 |
1172 |
252.49 |
|
|
|
14 |
A' |
1120 |
1082 |
40.66 |
|
|
|
15 |
A' |
975 |
942 |
18.35 |
|
|
|
16 |
A' |
880 |
851 |
21.90 |
|
|
|
17 |
A' |
633 |
612 |
56.17 |
|
|
|
18 |
A' |
502 |
485 |
3.20 |
|
|
|
19 |
A' |
386 |
373 |
3.32 |
|
|
|
20 |
A' |
194 |
187 |
0.99 |
|
|
|
21 |
A" |
3064 |
2961 |
18.52 |
|
|
|
22 |
A" |
1495 |
1444 |
10.32 |
|
|
|
23 |
A" |
1081 |
1045 |
1.52 |
|
|
|
24 |
A" |
1015 |
981 |
39.82 |
|
|
|
25 |
A" |
872 |
843 |
14.77 |
|
|
|
26 |
A" |
709 |
685 |
52.60 |
|
|
|
27 |
A" |
597 |
577 |
85.22 |
|
|
|
28 |
A" |
210 |
203 |
0.15 |
|
|
|
29 |
A" |
192 |
185 |
0.77 |
|
|
|
30 |
A" |
108 |
104 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20976.8 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20269.9 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 |
0.432 |
|
|
|
2 |
C |
-0.316 |
|
|
|
3 |
C |
-0.103 |
|
|
|
4 |
C |
-0.649 |
|
|
|
5 |
O |
-0.524 |
|
|
|
6 |
O |
-0.344 |
|
|
|
7 |
H |
0.213 |
|
|
|
8 |
H |
0.221 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.227 |
|
|
|
11 |
H |
0.227 |
|
|
|
12 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.543 |
-0.384 |
0.000 |
2.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.836 |
4.727 |
0.000 |
y |
4.727 |
-30.967 |
0.000 |
z |
0.000 |
0.000 |
-36.429 |
|
Traceless |
| x | y | z |
x |
-4.138 |
4.727 |
0.000 |
y |
4.727 |
6.165 |
0.000 |
z |
0.000 |
0.000 |
-2.027 |
|
Polar |
3z2-r2 | -4.055 |
x2-y2 | -6.869 |
xy | 4.727 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.276 |
0.929 |
0.000 |
y |
0.929 |
7.395 |
0.000 |
z |
0.000 |
0.000 |
4.308 |
<r2> (average value of r
2) Å
2
<r2> |
200.490 |
(<r2>)1/2 |
14.159 |