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 |
3072 |
3049 |
13.54 |
|
|
|
2 |
A |
2967 |
2945 |
25.33 |
|
|
|
3 |
A |
2959 |
2937 |
91.28 |
|
|
|
4 |
A |
1531 |
1519 |
4.25 |
|
|
|
5 |
A |
1504 |
1492 |
0.96 |
|
|
|
6 |
A |
1335 |
1325 |
6.43 |
|
|
|
7 |
A |
1208 |
1199 |
5.63 |
|
|
|
8 |
A |
1127 |
1118 |
16.08 |
|
|
|
9 |
A |
1114 |
1106 |
0.00 |
|
|
|
10 |
A |
1001 |
993 |
117.59 |
|
|
|
11 |
A |
917 |
910 |
21.51 |
|
|
|
12 |
A |
844 |
838 |
11.03 |
|
|
|
13 |
A |
663 |
658 |
1.43 |
|
|
|
14 |
A |
257 |
255 |
0.97 |
|
|
|
15 |
A |
3078 |
3054 |
40.57 |
|
|
|
16 |
A |
3019 |
2996 |
72.95 |
|
|
|
17 |
A |
2971 |
2949 |
77.81 |
|
|
|
18 |
A |
1505 |
1493 |
1.38 |
|
|
|
19 |
A |
1367 |
1356 |
2.06 |
|
|
|
20 |
A |
1308 |
1298 |
0.98 |
|
|
|
21 |
A |
1161 |
1152 |
0.57 |
|
|
|
22 |
A |
1083 |
1074 |
9.78 |
|
|
|
23 |
A |
965 |
958 |
11.86 |
|
|
|
24 |
A |
835 |
829 |
16.91 |
|
|
|
25 |
A |
791 |
785 |
57.08 |
|
|
|
26 |
A |
615 |
610 |
4.78 |
|
|
|
27 |
A |
75 |
75 |
26.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19635.2 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 19485.9 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.181 |
|
|
|
2 |
C |
-0.038 |
|
|
|
3 |
C |
-0.038 |
|
|
|
4 |
O |
-0.468 |
|
|
|
5 |
O |
-0.468 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.138 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.134 |
|
|
|
10 |
H |
0.144 |
|
|
|
11 |
H |
0.144 |
|
|
|
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 |
-1.401 |
1.401 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.473 |
-0.443 |
0.000 |
y |
-0.443 |
-35.939 |
0.000 |
z |
0.000 |
0.000 |
-25.235 |
|
Traceless |
| x | y | z |
x |
1.113 |
-0.443 |
0.000 |
y |
-0.443 |
-8.585 |
0.000 |
z |
0.000 |
0.000 |
7.471 |
|
Polar |
3z2-r2 | 14.942 |
x2-y2 | 6.465 |
xy | -0.443 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.958 |
-0.033 |
0.000 |
y |
-0.033 |
5.086 |
0.000 |
z |
0.000 |
0.000 |
6.852 |
<r2> (average value of r
2) Å
2
<r2> |
98.249 |
(<r2>)1/2 |
9.912 |