Vibrational Frequencies calculated at HF/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 |
A' |
3343 |
3030 |
24.92 |
|
|
|
2 |
A' |
3225 |
2923 |
70.69 |
|
|
|
3 |
A' |
3197 |
2898 |
67.56 |
|
|
|
4 |
A' |
3172 |
2876 |
8.66 |
|
|
|
5 |
A' |
3145 |
2851 |
35.08 |
|
|
|
6 |
A' |
1819 |
1649 |
3.30 |
|
|
|
7 |
A' |
1635 |
1482 |
0.81 |
|
|
|
8 |
A' |
1605 |
1455 |
1.23 |
|
|
|
9 |
A' |
1459 |
1322 |
0.34 |
|
|
|
10 |
A' |
1338 |
1213 |
2.13 |
|
|
|
11 |
A' |
1221 |
1107 |
0.10 |
|
|
|
12 |
A' |
1171 |
1061 |
12.60 |
|
|
|
13 |
A' |
1029 |
933 |
1.83 |
|
|
|
14 |
A' |
958 |
869 |
0.57 |
|
|
|
15 |
A' |
885 |
802 |
2.75 |
|
|
|
16 |
A' |
785 |
712 |
39.98 |
|
|
|
17 |
A' |
662 |
600 |
9.38 |
|
|
|
18 |
A' |
152 |
138 |
0.16 |
|
|
|
19 |
A" |
3316 |
3006 |
11.33 |
|
|
|
20 |
A" |
3187 |
2888 |
46.57 |
|
|
|
21 |
A" |
3147 |
2852 |
71.48 |
|
|
|
22 |
A" |
1615 |
1464 |
0.51 |
|
|
|
23 |
A" |
1504 |
1363 |
3.17 |
|
|
|
24 |
A" |
1439 |
1304 |
0.75 |
|
|
|
25 |
A" |
1428 |
1295 |
2.26 |
|
|
|
26 |
A" |
1339 |
1213 |
0.00 |
|
|
|
27 |
A" |
1253 |
1136 |
1.89 |
|
|
|
28 |
A" |
1108 |
1004 |
2.25 |
|
|
|
29 |
A" |
1091 |
989 |
0.00 |
|
|
|
30 |
A" |
979 |
888 |
3.04 |
|
|
|
31 |
A" |
953 |
864 |
6.00 |
|
|
|
32 |
A" |
838 |
759 |
0.40 |
|
|
|
33 |
A" |
424 |
385 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27210.6 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 24663.7 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
C |
-0.006 |
|
|
|
3 |
C |
-0.006 |
|
|
|
4 |
C |
-0.149 |
|
|
|
5 |
C |
-0.149 |
|
|
|
6 |
H |
0.043 |
|
|
|
7 |
H |
0.049 |
|
|
|
8 |
H |
0.039 |
|
|
|
9 |
H |
0.039 |
|
|
|
10 |
H |
0.077 |
|
|
|
11 |
H |
0.077 |
|
|
|
12 |
H |
0.044 |
|
|
|
13 |
H |
0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.061 |
-0.205 |
0.000 |
0.214 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.968 |
-0.024 |
0.000 |
y |
-0.024 |
-31.592 |
0.000 |
z |
0.000 |
0.000 |
-30.829 |
|
Traceless |
| x | y | z |
x |
-1.757 |
-0.024 |
0.000 |
y |
-0.024 |
0.307 |
0.000 |
z |
0.000 |
0.000 |
1.451 |
|
Polar |
3z2-r2 | 2.901 |
x2-y2 | -1.376 |
xy | -0.024 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.437 |
-0.103 |
0.000 |
y |
-0.103 |
8.026 |
0.000 |
z |
0.000 |
0.000 |
9.516 |
<r2> (average value of r
2) Å
2
<r2> |
104.369 |
(<r2>)1/2 |
10.216 |