Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
3224 |
3118 |
5.83 |
|
|
|
2 |
A' |
3162 |
3057 |
5.09 |
|
|
|
3 |
A' |
3145 |
3041 |
4.79 |
|
|
|
4 |
A' |
3136 |
3033 |
6.21 |
|
|
|
5 |
A' |
3119 |
3016 |
3.74 |
|
|
|
6 |
A' |
2867 |
2773 |
90.21 |
|
|
|
7 |
A' |
1760 |
1702 |
407.67 |
|
|
|
8 |
A' |
1688 |
1632 |
68.13 |
|
|
|
9 |
A' |
1645 |
1591 |
36.34 |
|
|
|
10 |
A' |
1460 |
1411 |
4.14 |
|
|
|
11 |
A' |
1413 |
1367 |
0.12 |
|
|
|
12 |
A' |
1330 |
1286 |
1.61 |
|
|
|
13 |
A' |
1321 |
1277 |
1.82 |
|
|
|
14 |
A' |
1269 |
1227 |
1.77 |
|
|
|
15 |
A' |
1197 |
1158 |
37.26 |
|
|
|
16 |
A' |
1121 |
1084 |
115.99 |
|
|
|
17 |
A' |
967 |
935 |
4.31 |
|
|
|
18 |
A' |
606 |
586 |
16.29 |
|
|
|
19 |
A' |
433 |
419 |
0.72 |
|
|
|
20 |
A' |
388 |
375 |
3.97 |
|
|
|
21 |
A' |
151 |
146 |
6.45 |
|
|
|
22 |
A" |
1054 |
1019 |
44.06 |
|
|
|
23 |
A" |
1027 |
993 |
2.61 |
|
|
|
24 |
A" |
996 |
963 |
20.86 |
|
|
|
25 |
A" |
967 |
935 |
22.92 |
|
|
|
26 |
A" |
891 |
861 |
8.31 |
|
|
|
27 |
A" |
658 |
636 |
2.81 |
|
|
|
28 |
A" |
284 |
275 |
7.26 |
|
|
|
29 |
A" |
215 |
208 |
1.73 |
|
|
|
30 |
A" |
97 |
94 |
3.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20793.9 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 20107.7 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.264 |
|
|
|
2 |
O |
-0.632 |
|
|
|
3 |
C |
-0.184 |
|
|
|
4 |
C |
0.190 |
|
|
|
5 |
C |
0.038 |
|
|
|
6 |
C |
-0.471 |
|
|
|
7 |
H |
0.108 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.125 |
|
|
|
10 |
H |
0.129 |
|
|
|
11 |
H |
0.142 |
|
|
|
12 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.040 |
4.165 |
0.000 |
4.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.303 |
-3.280 |
0.000 |
y |
-3.280 |
-44.115 |
0.000 |
z |
0.000 |
0.000 |
-38.478 |
|
Traceless |
| x | y | z |
x |
7.994 |
-3.280 |
0.000 |
y |
-3.280 |
-8.225 |
0.000 |
z |
0.000 |
0.000 |
0.231 |
|
Polar |
3z2-r2 | 0.462 |
x2-y2 | 10.812 |
xy | -3.280 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.593 |
3.198 |
0.000 |
y |
3.198 |
18.867 |
0.000 |
z |
0.000 |
0.000 |
6.217 |
<r2> (average value of r
2) Å
2
<r2> |
241.653 |
(<r2>)1/2 |
15.545 |