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' |
3183 |
3057 |
8.34 |
|
|
|
2 |
A' |
3179 |
3053 |
17.77 |
|
|
|
3 |
A' |
3074 |
2952 |
30.11 |
|
|
|
4 |
A' |
3072 |
2950 |
1.09 |
|
|
|
5 |
A' |
1835 |
1762 |
222.40 |
|
|
|
6 |
A' |
1526 |
1465 |
7.89 |
|
|
|
7 |
A' |
1502 |
1442 |
15.64 |
|
|
|
8 |
A' |
1494 |
1435 |
9.31 |
|
|
|
9 |
A' |
1422 |
1365 |
44.43 |
|
|
|
10 |
A' |
1291 |
1240 |
337.34 |
|
|
|
11 |
A' |
1220 |
1171 |
1.34 |
|
|
|
12 |
A' |
1088 |
1045 |
70.14 |
|
|
|
13 |
A' |
996 |
956 |
1.45 |
|
|
|
14 |
A' |
865 |
831 |
16.83 |
|
|
|
15 |
A' |
645 |
620 |
5.91 |
|
|
|
16 |
A' |
422 |
405 |
6.30 |
|
|
|
17 |
A' |
283 |
271 |
12.00 |
|
|
|
18 |
A" |
3147 |
3022 |
23.86 |
|
|
|
19 |
A" |
3134 |
3010 |
6.49 |
|
|
|
20 |
A" |
1513 |
1453 |
6.59 |
|
|
|
21 |
A" |
1505 |
1446 |
6.68 |
|
|
|
22 |
A" |
1185 |
1138 |
0.99 |
|
|
|
23 |
A" |
1077 |
1034 |
8.11 |
|
|
|
24 |
A" |
605 |
581 |
6.19 |
|
|
|
25 |
A" |
180 |
173 |
6.54 |
|
|
|
26 |
A" |
130 |
125 |
0.22 |
|
|
|
27 |
A" |
52 |
50 |
0.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19811.2 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 19024.7 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.522 |
-0.409 |
|
-0.533 |
2 |
C |
0.596 |
0.113 |
|
0.146 |
3 |
O |
-0.466 |
0.117 |
|
0.149 |
4 |
O |
-0.439 |
0.117 |
|
0.149 |
5 |
C |
-0.217 |
0.022 |
|
0.056 |
6 |
H |
0.183 |
0.022 |
|
0.056 |
7 |
H |
0.182 |
0.116 |
|
-0.010 |
8 |
H |
0.182 |
-0.417 |
|
-0.401 |
9 |
H |
0.163 |
-0.529 |
|
-0.529 |
10 |
H |
0.170 |
0.777 |
|
0.807 |
11 |
H |
0.170 |
0.072 |
|
0.108 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.494 |
-0.974 |
0.000 |
1.784 |
CHELPG |
-2.323 |
-3.788 |
0.000 |
4.444 |
AIM |
|
|
|
|
ESP |
-2.329 |
-3.796 |
0.000 |
4.453 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.030 |
-2.668 |
0.000 |
y |
-2.668 |
-31.540 |
0.000 |
z |
0.000 |
0.000 |
-28.928 |
|
Traceless |
| x | y | z |
x |
0.204 |
-2.668 |
0.000 |
y |
-2.668 |
-2.061 |
0.000 |
z |
0.000 |
0.000 |
1.857 |
|
Polar |
3z2-r2 | 3.714 |
x2-y2 | 1.510 |
xy | -2.668 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.338 |
-0.192 |
0.000 |
y |
-0.192 |
7.024 |
0.000 |
z |
0.000 |
0.000 |
4.154 |
<r2> (average value of r
2) Å
2
<r2> |
119.112 |
(<r2>)1/2 |
10.914 |