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' |
3818 |
3692 |
33.66 |
|
|
|
2 |
A' |
3236 |
3129 |
7.77 |
|
|
|
3 |
A' |
3141 |
3037 |
4.22 |
|
|
|
4 |
A' |
3128 |
3025 |
13.50 |
|
|
|
5 |
A' |
3030 |
2930 |
17.53 |
|
|
|
6 |
A' |
1712 |
1655 |
162.19 |
|
|
|
7 |
A' |
1493 |
1444 |
9.29 |
|
|
|
8 |
A' |
1454 |
1406 |
4.31 |
|
|
|
9 |
A' |
1415 |
1368 |
26.07 |
|
|
|
10 |
A' |
1354 |
1309 |
20.84 |
|
|
|
11 |
A' |
1200 |
1161 |
141.26 |
|
|
|
12 |
A' |
1021 |
987 |
34.58 |
|
|
|
13 |
A' |
983 |
950 |
19.35 |
|
|
|
14 |
A' |
860 |
832 |
5.43 |
|
|
|
15 |
A' |
483 |
467 |
17.49 |
|
|
|
16 |
A' |
413 |
399 |
1.73 |
|
|
|
17 |
A" |
3077 |
2975 |
11.05 |
|
|
|
18 |
A" |
1475 |
1426 |
7.87 |
|
|
|
19 |
A" |
1071 |
1036 |
0.03 |
|
|
|
20 |
A" |
823 |
795 |
69.83 |
|
|
|
21 |
A" |
727 |
703 |
0.36 |
|
|
|
22 |
A" |
507 |
490 |
1.81 |
|
|
|
23 |
A" |
434 |
420 |
99.09 |
|
|
|
24 |
A" |
184 |
178 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18519.8 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 17908.6 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 |
-0.299 |
|
|
|
2 |
C |
0.509 |
|
|
|
3 |
C |
-0.532 |
|
|
|
4 |
O |
-0.643 |
|
|
|
5 |
H |
0.145 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.004 |
0.533 |
0.000 |
0.533 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.662 |
-3.291 |
0.000 |
y |
-3.291 |
-24.976 |
0.000 |
z |
0.000 |
0.000 |
-27.448 |
|
Traceless |
| x | y | z |
x |
3.550 |
-3.291 |
0.000 |
y |
-3.291 |
0.079 |
0.000 |
z |
0.000 |
0.000 |
-3.629 |
|
Polar |
3z2-r2 | -7.259 |
x2-y2 | 2.314 |
xy | -3.291 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.609 |
0.233 |
0.000 |
y |
0.233 |
8.186 |
0.000 |
z |
0.000 |
0.000 |
5.149 |
<r2> (average value of r
2) Å
2
<r2> |
80.592 |
(<r2>)1/2 |
8.977 |