Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
3104 |
2984 |
27.56 |
|
|
|
2 |
A1 |
3076 |
2957 |
13.05 |
|
|
|
3 |
A1 |
1772 |
1704 |
273.29 |
|
|
|
4 |
A1 |
1517 |
1458 |
3.12 |
|
|
|
5 |
A1 |
1469 |
1412 |
0.50 |
|
|
|
6 |
A1 |
1264 |
1215 |
13.27 |
|
|
|
7 |
A1 |
973 |
936 |
2.85 |
|
|
|
8 |
A1 |
850 |
817 |
0.56 |
|
|
|
9 |
A1 |
675 |
649 |
3.34 |
|
|
|
10 |
A2 |
3141 |
3019 |
0.00 |
|
|
|
11 |
A2 |
1221 |
1174 |
0.00 |
|
|
|
12 |
A2 |
966 |
929 |
0.00 |
|
|
|
13 |
A2 |
677 |
651 |
0.00 |
|
|
|
14 |
B1 |
3174 |
3051 |
48.05 |
|
|
|
15 |
B1 |
3135 |
3013 |
7.12 |
|
|
|
16 |
B1 |
1223 |
1176 |
0.00 |
|
|
|
17 |
B1 |
1119 |
1075 |
0.99 |
|
|
|
18 |
B1 |
760 |
730 |
12.58 |
|
|
|
19 |
B1 |
412 |
396 |
0.14 |
|
|
|
20 |
B1 |
28 |
27 |
5.41 |
|
|
|
21 |
B2 |
3072 |
2953 |
19.12 |
|
|
|
22 |
B2 |
1458 |
1401 |
39.56 |
|
|
|
23 |
B2 |
1298 |
1248 |
1.17 |
|
|
|
24 |
B2 |
1225 |
1178 |
0.39 |
|
|
|
25 |
B2 |
1103 |
1061 |
114.39 |
|
|
|
26 |
B2 |
944 |
908 |
0.35 |
|
|
|
27 |
B2 |
451 |
434 |
3.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20053.7 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 19275.6 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.200 |
|
|
|
2 |
C |
0.150 |
|
|
|
3 |
C |
-0.483 |
|
|
|
4 |
C |
-0.483 |
|
|
|
5 |
C |
-0.380 |
|
|
|
6 |
H |
0.217 |
|
|
|
7 |
H |
0.217 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.240 |
|
|
|
10 |
H |
0.240 |
|
|
|
11 |
H |
0.240 |
|
|
|
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 |
-3.366 |
3.366 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.185 |
0.000 |
0.000 |
y |
0.000 |
-28.410 |
0.000 |
z |
0.000 |
0.000 |
-37.664 |
|
Traceless |
| x | y | z |
x |
4.852 |
0.000 |
0.000 |
y |
0.000 |
4.514 |
0.000 |
z |
0.000 |
0.000 |
-9.366 |
|
Polar |
3z2-r2 | -18.732 |
x2-y2 | 0.225 |
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 |
4.719 |
-0.004 |
0.000 |
y |
-0.004 |
7.209 |
0.000 |
z |
0.000 |
0.000 |
6.237 |
<r2> (average value of r
2) Å
2
<r2> |
108.498 |
(<r2>)1/2 |
10.416 |