Vibrational Frequencies calculated at B1B95/6-31G**
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' |
3176 |
3032 |
21.92 |
|
|
|
2 |
A' |
3147 |
3005 |
3.70 |
|
|
|
3 |
A' |
3115 |
2974 |
22.90 |
|
|
|
4 |
A' |
3091 |
2951 |
7.27 |
|
|
|
5 |
A' |
1920 |
1834 |
279.85 |
|
|
|
6 |
A' |
1504 |
1436 |
0.62 |
|
|
|
7 |
A' |
1450 |
1384 |
2.37 |
|
|
|
8 |
A' |
1247 |
1191 |
5.96 |
|
|
|
9 |
A' |
1225 |
1170 |
0.76 |
|
|
|
10 |
A' |
1096 |
1047 |
0.73 |
|
|
|
11 |
A' |
994 |
949 |
1.72 |
|
|
|
12 |
A' |
864 |
825 |
0.79 |
|
|
|
13 |
A' |
740 |
707 |
4.25 |
|
|
|
14 |
A' |
678 |
648 |
3.41 |
|
|
|
15 |
A' |
399 |
381 |
0.59 |
|
|
|
16 |
A' |
75 |
72 |
3.75 |
|
|
|
17 |
A" |
3152 |
3009 |
3.77 |
|
|
|
18 |
A" |
3086 |
2947 |
10.09 |
|
|
|
19 |
A" |
1433 |
1368 |
16.74 |
|
|
|
20 |
A" |
1281 |
1223 |
11.51 |
|
|
|
21 |
A" |
1233 |
1177 |
2.23 |
|
|
|
22 |
A" |
1188 |
1134 |
2.99 |
|
|
|
23 |
A" |
1106 |
1056 |
85.64 |
|
|
|
24 |
A" |
955 |
912 |
0.65 |
|
|
|
25 |
A" |
949 |
906 |
0.01 |
|
|
|
26 |
A" |
628 |
600 |
0.00 |
|
|
|
27 |
A" |
464 |
443 |
3.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20097.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 19189.3 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 B1B95/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.418 |
|
|
|
2 |
C |
0.391 |
|
|
|
3 |
C |
-0.296 |
|
|
|
4 |
C |
-0.296 |
|
|
|
5 |
C |
-0.265 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.156 |
|
|
|
9 |
H |
0.156 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.152 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.820 |
-2.703 |
0.000 |
2.825 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.267 |
1.666 |
0.000 |
y |
1.666 |
-35.285 |
0.000 |
z |
0.000 |
0.000 |
-28.180 |
|
Traceless |
| x | y | z |
x |
3.466 |
1.666 |
0.000 |
y |
1.666 |
-7.061 |
0.000 |
z |
0.000 |
0.000 |
3.595 |
|
Polar |
3z2-r2 | 7.191 |
x2-y2 | 7.018 |
xy | 1.666 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.174 |
-0.444 |
0.000 |
y |
-0.444 |
6.803 |
0.000 |
z |
0.000 |
0.000 |
6.373 |
<r2> (average value of r
2) Å
2
<r2> |
105.029 |
(<r2>)1/2 |
10.248 |