Vibrational Frequencies calculated at BLYP/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 |
3657 |
3629 |
2.68 |
|
|
|
2 |
A |
3155 |
3130 |
21.63 |
|
|
|
3 |
A |
3081 |
3057 |
7.81 |
|
|
|
4 |
A |
3070 |
3046 |
16.34 |
|
|
|
5 |
A |
2910 |
2887 |
63.67 |
|
|
|
6 |
A |
2871 |
2849 |
68.39 |
|
|
|
7 |
A |
1672 |
1660 |
1.04 |
|
|
|
8 |
A |
1482 |
1471 |
1.84 |
|
|
|
9 |
A |
1440 |
1429 |
11.71 |
|
|
|
10 |
A |
1392 |
1381 |
8.27 |
|
|
|
11 |
A |
1284 |
1274 |
0.56 |
|
|
|
12 |
A |
1243 |
1233 |
37.07 |
|
|
|
13 |
A |
1199 |
1190 |
35.66 |
|
|
|
14 |
A |
1133 |
1124 |
8.69 |
|
|
|
15 |
A |
1007 |
1000 |
22.39 |
|
|
|
16 |
A |
999 |
991 |
79.47 |
|
|
|
17 |
A |
939 |
932 |
9.91 |
|
|
|
18 |
A |
911 |
904 |
29.57 |
|
|
|
19 |
A |
892 |
885 |
2.07 |
|
|
|
20 |
A |
632 |
627 |
4.33 |
|
|
|
21 |
A |
435 |
431 |
3.55 |
|
|
|
22 |
A |
321 |
318 |
8.16 |
|
|
|
23 |
A |
250 |
248 |
110.66 |
|
|
|
24 |
A |
114 |
113 |
1.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18043.7 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 17904.7 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 BLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.020 |
|
|
|
2 |
C |
0.011 |
|
|
|
3 |
C |
-0.206 |
|
|
|
4 |
O |
-0.501 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.077 |
|
|
|
7 |
H |
0.075 |
|
|
|
8 |
H |
0.084 |
|
|
|
9 |
H |
0.079 |
|
|
|
10 |
H |
0.290 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.395 |
1.223 |
0.877 |
1.556 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.636 |
2.598 |
1.572 |
y |
2.598 |
-24.550 |
-1.103 |
z |
1.572 |
-1.103 |
-26.271 |
|
Traceless |
| x | y | z |
x |
4.774 |
2.598 |
1.572 |
y |
2.598 |
-1.097 |
-1.103 |
z |
1.572 |
-1.103 |
-3.678 |
|
Polar |
3z2-r2 | -7.355 |
x2-y2 | 3.914 |
xy | 2.598 |
xz | 1.572 |
yz | -1.103 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.731 |
-0.031 |
0.852 |
y |
-0.031 |
4.910 |
-0.520 |
z |
0.852 |
-0.520 |
3.727 |
<r2> (average value of r
2) Å
2
<r2> |
94.375 |
(<r2>)1/2 |
9.715 |