Vibrational Frequencies calculated at B1B95/6-311G**
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 |
3182 |
3055 |
8.09 |
73.17 |
0.62 |
0.76 |
2 |
A |
3124 |
2999 |
0.34 |
14.59 |
0.72 |
0.84 |
3 |
A |
3062 |
2940 |
5.42 |
250.24 |
0.01 |
0.01 |
4 |
A |
1844 |
1770 |
184.11 |
7.83 |
0.67 |
0.80 |
5 |
A |
1469 |
1410 |
25.09 |
20.10 |
0.68 |
0.81 |
6 |
A |
1463 |
1405 |
3.46 |
19.34 |
0.75 |
0.85 |
7 |
A |
1377 |
1322 |
19.58 |
1.92 |
0.66 |
0.79 |
8 |
A |
1079 |
1036 |
0.00 |
2.99 |
0.47 |
0.64 |
9 |
A |
874 |
839 |
0.04 |
1.37 |
0.69 |
0.82 |
10 |
A |
800 |
768 |
1.24 |
12.11 |
0.15 |
0.26 |
11 |
A |
371 |
356 |
1.11 |
0.45 |
0.45 |
0.62 |
12 |
A |
39 |
37 |
0.01 |
0.10 |
0.75 |
0.86 |
13 |
B |
3181 |
3054 |
11.01 |
59.01 |
0.75 |
0.86 |
14 |
B |
3130 |
3005 |
20.09 |
102.57 |
0.75 |
0.86 |
15 |
B |
3056 |
2934 |
1.55 |
0.76 |
0.75 |
0.86 |
16 |
B |
1486 |
1427 |
23.73 |
0.33 |
0.75 |
0.86 |
17 |
B |
1458 |
1400 |
0.73 |
1.53 |
0.75 |
0.86 |
18 |
B |
1389 |
1333 |
87.31 |
2.26 |
0.75 |
0.86 |
19 |
B |
1244 |
1195 |
63.72 |
1.88 |
0.75 |
0.86 |
20 |
B |
1115 |
1071 |
3.57 |
0.08 |
0.75 |
0.86 |
21 |
B |
888 |
852 |
5.54 |
2.28 |
0.75 |
0.86 |
22 |
B |
535 |
514 |
15.79 |
2.13 |
0.75 |
0.86 |
23 |
B |
487 |
468 |
0.24 |
0.91 |
0.75 |
0.86 |
24 |
B |
135 |
130 |
0.05 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18393.6 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17659.7 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.180 |
|
|
|
2 |
O |
-0.295 |
|
|
|
3 |
C |
-0.370 |
|
|
|
4 |
C |
-0.370 |
|
|
|
5 |
H |
0.150 |
|
|
|
6 |
H |
0.150 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.142 |
|
|
|
9 |
H |
0.136 |
|
|
|
10 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.860 |
2.860 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.051 |
-0.053 |
0.000 |
y |
-0.053 |
-23.678 |
0.000 |
z |
0.000 |
0.000 |
-28.419 |
|
Traceless |
| x | y | z |
x |
1.997 |
-0.053 |
0.000 |
y |
-0.053 |
2.557 |
0.000 |
z |
0.000 |
0.000 |
-4.554 |
|
Polar |
3z2-r2 | -9.109 |
x2-y2 | -0.373 |
xy | -0.053 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.299 |
-0.009 |
0.000 |
y |
-0.009 |
5.884 |
0.000 |
z |
0.000 |
0.000 |
6.024 |
<r2> (average value of r
2) Å
2
<r2> |
81.245 |
(<r2>)1/2 |
9.014 |