Vibrational Frequencies calculated at B1B95/CEP-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 |
3287 |
3146 |
2.69 |
|
|
|
2 |
A |
3202 |
3065 |
1.73 |
|
|
|
3 |
A |
3201 |
3064 |
0.10 |
|
|
|
4 |
A |
3131 |
2997 |
2.92 |
|
|
|
5 |
A |
1991 |
1906 |
425.50 |
|
|
|
6 |
A |
1803 |
1726 |
308.80 |
|
|
|
7 |
A |
1440 |
1378 |
18.88 |
|
|
|
8 |
A |
1398 |
1339 |
3.74 |
|
|
|
9 |
A |
1292 |
1236 |
109.58 |
|
|
|
10 |
A |
1200 |
1149 |
2.96 |
|
|
|
11 |
A |
1107 |
1060 |
0.62 |
|
|
|
12 |
A |
1049 |
1004 |
219.74 |
|
|
|
13 |
A |
998 |
955 |
14.11 |
|
|
|
14 |
A |
956 |
915 |
7.20 |
|
|
|
15 |
A |
917 |
878 |
83.72 |
|
|
|
16 |
A |
852 |
816 |
93.94 |
|
|
|
17 |
A |
827 |
792 |
7.29 |
|
|
|
18 |
A |
718 |
687 |
0.01 |
|
|
|
19 |
A |
673 |
644 |
1.44 |
|
|
|
20 |
A |
521 |
499 |
3.88 |
|
|
|
21 |
A |
499 |
478 |
2.56 |
|
|
|
22 |
A |
444 |
425 |
5.80 |
|
|
|
23 |
A |
302 |
289 |
0.60 |
|
|
|
24 |
A |
132 |
127 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15969.8 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 15286.3 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/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.383 |
|
|
|
2 |
H |
0.214 |
|
|
|
3 |
H |
0.234 |
|
|
|
4 |
O |
-0.035 |
|
|
|
5 |
C |
-0.244 |
|
|
|
6 |
O |
-0.011 |
|
|
|
7 |
C |
-0.005 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.193 |
|
|
|
10 |
C |
-0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.760 |
2.426 |
-0.000 |
3.675 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.387 |
1.195 |
-0.000 |
y |
1.195 |
-31.991 |
0.000 |
z |
-0.000 |
0.000 |
-33.587 |
|
Traceless |
| x | y | z |
x |
-5.598 |
1.195 |
-0.000 |
y |
1.195 |
3.996 |
0.000 |
z |
-0.000 |
0.000 |
1.602 |
|
Polar |
3z2-r2 | 3.204 |
x2-y2 | -6.396 |
xy | 1.195 |
xz | -0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.753 |
0.348 |
0.000 |
y |
0.348 |
5.768 |
0.000 |
z |
0.000 |
0.000 |
3.813 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |