Vibrational Frequencies calculated at BLYP/3-21G
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 |
3057 |
3040 |
14.10 |
|
|
|
2 |
A |
2947 |
2931 |
1.61 |
|
|
|
3 |
A |
2933 |
2917 |
124.93 |
|
|
|
4 |
A |
1559 |
1550 |
6.63 |
|
|
|
5 |
A |
1519 |
1511 |
2.32 |
|
|
|
6 |
A |
1340 |
1332 |
12.18 |
|
|
|
7 |
A |
1206 |
1200 |
4.44 |
|
|
|
8 |
A |
1122 |
1116 |
22.39 |
|
|
|
9 |
A |
1100 |
1094 |
0.13 |
|
|
|
10 |
A |
1001 |
996 |
116.21 |
|
|
|
11 |
A |
892 |
887 |
10.04 |
|
|
|
12 |
A |
865 |
860 |
3.28 |
|
|
|
13 |
A |
659 |
655 |
1.09 |
|
|
|
14 |
A |
254 |
252 |
0.79 |
|
|
|
15 |
A |
3062 |
3045 |
38.28 |
|
|
|
16 |
A |
2974 |
2958 |
96.99 |
|
|
|
17 |
A |
2956 |
2940 |
64.53 |
|
|
|
18 |
A |
1518 |
1510 |
1.09 |
|
|
|
19 |
A |
1368 |
1361 |
0.72 |
|
|
|
20 |
A |
1293 |
1286 |
2.34 |
|
|
|
21 |
A |
1165 |
1159 |
0.55 |
|
|
|
22 |
A |
1073 |
1067 |
8.61 |
|
|
|
23 |
A |
970 |
964 |
11.07 |
|
|
|
24 |
A |
853 |
848 |
11.23 |
|
|
|
25 |
A |
806 |
802 |
46.65 |
|
|
|
26 |
A |
603 |
600 |
4.38 |
|
|
|
27 |
A |
64 |
64 |
21.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19578.6 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19470.9 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.064 |
|
|
|
2 |
C |
-0.164 |
|
|
|
3 |
C |
-0.164 |
|
|
|
4 |
O |
-0.431 |
|
|
|
5 |
O |
-0.431 |
|
|
|
6 |
H |
0.184 |
|
|
|
7 |
H |
0.184 |
|
|
|
8 |
H |
0.183 |
|
|
|
9 |
H |
0.183 |
|
|
|
10 |
H |
0.196 |
|
|
|
11 |
H |
0.196 |
|
|
|
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 |
-1.224 |
1.224 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.388 |
-0.260 |
0.000 |
y |
-0.260 |
-34.979 |
0.000 |
z |
0.000 |
0.000 |
-25.412 |
|
Traceless |
| x | y | z |
x |
0.808 |
-0.260 |
0.000 |
y |
-0.260 |
-7.580 |
0.000 |
z |
0.000 |
0.000 |
6.772 |
|
Polar |
3z2-r2 | 13.544 |
x2-y2 | 5.592 |
xy | -0.260 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.751 |
-0.030 |
0.000 |
y |
-0.030 |
4.722 |
0.000 |
z |
0.000 |
0.000 |
6.553 |
<r2> (average value of r
2) Å
2
<r2> |
98.173 |
(<r2>)1/2 |
9.908 |