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 |
A1 |
3011 |
2987 |
0.00 |
|
|
|
2 |
A1 |
2987 |
2963 |
0.00 |
|
|
|
3 |
A1 |
1510 |
1497 |
0.00 |
|
|
|
4 |
A1 |
1156 |
1147 |
0.00 |
|
|
|
5 |
A1 |
985 |
977 |
0.00 |
|
|
|
6 |
A1 |
186 |
185 |
0.00 |
|
|
|
7 |
A2 |
1228 |
1219 |
0.00 |
|
|
|
8 |
A2 |
943 |
936 |
0.00 |
|
|
|
9 |
B1 |
1239 |
1229 |
0.00 |
|
|
|
10 |
B1 |
1142 |
1132 |
0.00 |
|
|
|
11 |
B1 |
915 |
907 |
0.00 |
|
|
|
12 |
B2 |
3044 |
3019 |
124.13 |
|
|
|
13 |
B2 |
2980 |
2956 |
7.76 |
|
|
|
14 |
B2 |
1483 |
1471 |
2.29 |
|
|
|
15 |
B2 |
865 |
858 |
0.00 |
|
|
|
16 |
B2 |
628 |
623 |
3.03 |
|
|
|
17 |
E |
3026 |
3001 |
18.55 |
|
|
|
17 |
E |
3026 |
3001 |
18.55 |
|
|
|
18 |
E |
2980 |
2956 |
92.24 |
|
|
|
18 |
E |
2980 |
2956 |
92.24 |
|
|
|
19 |
E |
1474 |
1462 |
0.01 |
|
|
|
19 |
E |
1474 |
1462 |
0.01 |
|
|
|
20 |
E |
1265 |
1255 |
0.03 |
|
|
|
20 |
E |
1265 |
1255 |
0.03 |
|
|
|
21 |
E |
1223 |
1213 |
0.27 |
|
|
|
21 |
E |
1223 |
1213 |
0.27 |
|
|
|
22 |
E |
890 |
883 |
1.63 |
|
|
|
22 |
E |
890 |
883 |
1.63 |
|
|
|
23 |
E |
739 |
733 |
0.42 |
|
|
|
23 |
E |
739 |
733 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23746.6 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 23554.2 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 |
-0.235 |
|
|
|
2 |
C |
-0.235 |
|
|
|
3 |
C |
-0.235 |
|
|
|
4 |
C |
-0.235 |
|
|
|
5 |
H |
0.119 |
|
|
|
6 |
H |
0.116 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.116 |
|
|
|
9 |
H |
0.119 |
|
|
|
10 |
H |
0.116 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.116 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.029 |
0.000 |
0.000 |
y |
0.000 |
-27.029 |
0.000 |
z |
0.000 |
0.000 |
-25.749 |
|
Traceless |
| x | y | z |
x |
-0.640 |
0.000 |
0.000 |
y |
0.000 |
-0.640 |
0.000 |
z |
0.000 |
0.000 |
1.280 |
|
Polar |
3z2-r2 | 2.560 |
x2-y2 | 0.000 |
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 |
6.283 |
0.000 |
0.000 |
y |
0.000 |
6.283 |
0.000 |
z |
0.000 |
0.000 |
5.870 |
<r2> (average value of r
2) Å
2
<r2> |
76.252 |
(<r2>)1/2 |
8.732 |