Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3271 |
3147 |
1.24 |
|
|
|
2 |
A1 |
3090 |
2973 |
0.62 |
|
|
|
3 |
A1 |
1785 |
1717 |
10.03 |
|
|
|
4 |
A1 |
1635 |
1573 |
4.20 |
|
|
|
5 |
A1 |
1467 |
1411 |
19.67 |
|
|
|
6 |
A1 |
1206 |
1160 |
89.76 |
|
|
|
7 |
A1 |
1095 |
1054 |
57.98 |
|
|
|
8 |
A1 |
830 |
799 |
2.19 |
|
|
|
9 |
A1 |
575 |
553 |
5.65 |
|
|
|
10 |
A1 |
372 |
358 |
11.07 |
|
|
|
11 |
A2 |
1209 |
1163 |
0.00 |
|
|
|
12 |
A2 |
1067 |
1026 |
0.00 |
|
|
|
13 |
A2 |
684 |
658 |
0.00 |
|
|
|
14 |
A2 |
284 |
273 |
0.00 |
|
|
|
15 |
B1 |
3130 |
3011 |
0.02 |
|
|
|
16 |
B1 |
993 |
956 |
40.43 |
|
|
|
17 |
B1 |
836 |
804 |
23.82 |
|
|
|
18 |
B1 |
464 |
446 |
3.56 |
|
|
|
19 |
B1 |
106 |
102 |
14.76 |
|
|
|
20 |
B2 |
3247 |
3123 |
0.05 |
|
|
|
21 |
B2 |
1748 |
1682 |
279.11 |
|
|
|
22 |
B2 |
1363 |
1312 |
16.27 |
|
|
|
23 |
B2 |
1277 |
1228 |
5.70 |
|
|
|
24 |
B2 |
1099 |
1057 |
2.76 |
|
|
|
25 |
B2 |
803 |
773 |
1.88 |
|
|
|
26 |
B2 |
700 |
673 |
1.76 |
|
|
|
27 |
B2 |
512 |
493 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17423.0 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 16761.0 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.536 |
|
|
|
2 |
C |
0.417 |
|
|
|
3 |
C |
0.417 |
|
|
|
4 |
C |
-0.202 |
|
|
|
5 |
C |
-0.202 |
|
|
|
6 |
O |
-0.440 |
|
|
|
7 |
O |
-0.440 |
|
|
|
8 |
H |
0.265 |
|
|
|
9 |
H |
0.265 |
|
|
|
10 |
H |
0.228 |
|
|
|
11 |
H |
0.228 |
|
|
|
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 |
-1.473 |
1.473 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.535 |
0.000 |
0.000 |
y |
0.000 |
-53.247 |
0.000 |
z |
0.000 |
0.000 |
-34.471 |
|
Traceless |
| x | y | z |
x |
5.324 |
0.000 |
0.000 |
y |
0.000 |
-16.744 |
0.000 |
z |
0.000 |
0.000 |
11.421 |
|
Polar |
3z2-r2 | 22.841 |
x2-y2 | 14.712 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.350 |
0.000 |
0.000 |
y |
0.000 |
10.568 |
0.000 |
z |
0.000 |
0.000 |
7.203 |
<r2> (average value of r
2) Å
2
<r2> |
191.113 |
(<r2>)1/2 |
13.824 |