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' |
3116 |
3011 |
38.05 |
|
|
|
2 |
A' |
3106 |
3001 |
36.82 |
|
|
|
3 |
A' |
3040 |
2938 |
21.54 |
|
|
|
4 |
A' |
2969 |
2869 |
102.64 |
|
|
|
5 |
A' |
2951 |
2851 |
39.10 |
|
|
|
6 |
A' |
1550 |
1497 |
2.08 |
|
|
|
7 |
A' |
1525 |
1474 |
4.15 |
|
|
|
8 |
A' |
1517 |
1466 |
8.73 |
|
|
|
9 |
A' |
1493 |
1443 |
0.06 |
|
|
|
10 |
A' |
1441 |
1392 |
37.18 |
|
|
|
11 |
A' |
1412 |
1364 |
1.49 |
|
|
|
12 |
A' |
1245 |
1203 |
36.58 |
|
|
|
13 |
A' |
1156 |
1117 |
156.51 |
|
|
|
14 |
A' |
1125 |
1087 |
5.80 |
|
|
|
15 |
A' |
1030 |
995 |
16.86 |
|
|
|
16 |
A' |
871 |
841 |
13.97 |
|
|
|
17 |
A' |
468 |
452 |
0.52 |
|
|
|
18 |
A' |
289 |
279 |
2.63 |
|
|
|
19 |
A" |
3111 |
3006 |
40.16 |
|
|
|
20 |
A" |
3005 |
2903 |
83.33 |
|
|
|
21 |
A" |
2974 |
2874 |
83.45 |
|
|
|
22 |
A" |
1502 |
1452 |
10.88 |
|
|
|
23 |
A" |
1500 |
1450 |
3.61 |
|
|
|
24 |
A" |
1313 |
1269 |
1.92 |
|
|
|
25 |
A" |
1207 |
1166 |
10.38 |
|
|
|
26 |
A" |
1176 |
1136 |
0.06 |
|
|
|
27 |
A" |
831 |
803 |
0.17 |
|
|
|
28 |
A" |
267 |
258 |
2.35 |
|
|
|
29 |
A" |
214 |
207 |
1.26 |
|
|
|
30 |
A" |
116 |
112 |
2.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23759.3 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 22958.6 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.414 |
|
|
|
2 |
O |
-0.333 |
|
|
|
3 |
C |
-0.185 |
|
|
|
4 |
C |
-0.624 |
|
|
|
5 |
H |
0.212 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.201 |
|
|
|
11 |
H |
0.213 |
|
|
|
12 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.984 |
-0.672 |
0.000 |
1.192 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.986 |
1.739 |
0.000 |
y |
1.739 |
-25.832 |
0.000 |
z |
0.000 |
0.000 |
-26.860 |
|
Traceless |
| x | y | z |
x |
0.360 |
1.739 |
0.000 |
y |
1.739 |
0.591 |
0.000 |
z |
0.000 |
0.000 |
-0.952 |
|
Polar |
3z2-r2 | -1.903 |
x2-y2 | -0.154 |
xy | 1.739 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.245 |
0.750 |
0.000 |
y |
0.750 |
6.247 |
0.000 |
z |
0.000 |
0.000 |
5.389 |
<r2> (average value of r
2) Å
2
<r2> |
103.770 |
(<r2>)1/2 |
10.187 |