Vibrational Frequencies calculated at mPW1PW91/Def2TZVPP
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 |
3233 |
3233 |
7.17 |
299.56 |
0.03 |
0.06 |
2 |
A1 |
3129 |
3129 |
25.49 |
158.92 |
0.11 |
0.20 |
3 |
A1 |
1648 |
1648 |
0.12 |
48.18 |
0.03 |
0.05 |
4 |
A1 |
1194 |
1194 |
5.13 |
25.35 |
0.12 |
0.22 |
5 |
A1 |
1044 |
1044 |
1.74 |
8.77 |
0.57 |
0.73 |
6 |
A1 |
965 |
965 |
6.28 |
10.82 |
0.24 |
0.39 |
7 |
A1 |
887 |
887 |
0.23 |
4.36 |
0.61 |
0.76 |
8 |
A1 |
827 |
827 |
78.85 |
5.37 |
0.03 |
0.07 |
9 |
A1 |
392 |
392 |
4.80 |
6.48 |
0.55 |
0.71 |
10 |
A2 |
3199 |
3199 |
0.00 |
163.86 |
0.75 |
0.86 |
11 |
A2 |
1303 |
1303 |
0.00 |
6.05 |
0.75 |
0.86 |
12 |
A2 |
1206 |
1206 |
0.00 |
10.58 |
0.75 |
0.86 |
13 |
A2 |
975 |
975 |
0.00 |
0.14 |
0.75 |
0.86 |
14 |
A2 |
952 |
952 |
0.00 |
1.38 |
0.75 |
0.86 |
15 |
A2 |
794 |
794 |
0.00 |
2.31 |
0.75 |
0.86 |
16 |
A2 |
342 |
342 |
0.00 |
1.47 |
0.75 |
0.86 |
17 |
B1 |
3230 |
3230 |
35.03 |
61.65 |
0.75 |
0.86 |
18 |
B1 |
1621 |
1621 |
12.82 |
0.65 |
0.75 |
0.86 |
19 |
B1 |
1212 |
1212 |
1.74 |
1.42 |
0.75 |
0.86 |
20 |
B1 |
1110 |
1110 |
0.33 |
0.01 |
0.75 |
0.86 |
21 |
B1 |
1015 |
1015 |
0.06 |
6.65 |
0.75 |
0.86 |
22 |
B1 |
732 |
732 |
46.92 |
2.07 |
0.75 |
0.86 |
23 |
B2 |
3201 |
3201 |
23.53 |
43.36 |
0.75 |
0.86 |
24 |
B2 |
3122 |
3122 |
14.22 |
119.58 |
0.75 |
0.86 |
25 |
B2 |
1310 |
1310 |
39.91 |
0.01 |
0.75 |
0.86 |
26 |
B2 |
1170 |
1170 |
6.53 |
0.26 |
0.75 |
0.86 |
27 |
B2 |
985 |
985 |
1.85 |
1.19 |
0.75 |
0.86 |
28 |
B2 |
939 |
939 |
8.18 |
0.20 |
0.75 |
0.86 |
29 |
B2 |
847 |
847 |
12.47 |
0.72 |
0.75 |
0.86 |
30 |
B2 |
492 |
492 |
5.34 |
3.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 21536.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21536.9 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 mPW1PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.040 |
|
|
|
2 |
C |
0.040 |
|
|
|
3 |
H |
0.055 |
|
|
|
4 |
H |
0.055 |
|
|
|
5 |
C |
-0.154 |
|
|
|
6 |
C |
-0.154 |
|
|
|
7 |
C |
-0.154 |
|
|
|
8 |
C |
-0.154 |
|
|
|
9 |
H |
0.107 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.107 |
|
|
|
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 |
-0.034 |
0.034 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.580 |
0.000 |
0.000 |
y |
0.000 |
-32.669 |
0.000 |
z |
0.000 |
0.000 |
-36.032 |
|
Traceless |
| x | y | z |
x |
-1.229 |
0.000 |
0.000 |
y |
0.000 |
3.137 |
0.000 |
z |
0.000 |
0.000 |
-1.907 |
|
Polar |
3z2-r2 | -3.815 |
x2-y2 | -2.911 |
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 |
9.824 |
0.000 |
0.000 |
y |
0.000 |
10.027 |
0.000 |
z |
0.000 |
0.000 |
7.269 |
<r2> (average value of r
2) Å
2
<r2> |
117.762 |
(<r2>)1/2 |
10.852 |