Vibrational Frequencies calculated at PBE1PBE/6-311G**
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' |
3291 |
3158 |
0.39 |
114.46 |
0.31 |
0.47 |
2 |
A' |
3134 |
3007 |
16.17 |
90.84 |
0.72 |
0.84 |
3 |
A' |
3042 |
2919 |
16.56 |
269.24 |
0.01 |
0.01 |
4 |
A' |
3039 |
2916 |
89.20 |
93.61 |
0.32 |
0.48 |
5 |
A' |
1890 |
1813 |
13.46 |
60.97 |
0.20 |
0.34 |
6 |
A' |
1519 |
1458 |
5.64 |
13.57 |
0.36 |
0.53 |
7 |
A' |
1476 |
1416 |
10.98 |
16.25 |
0.63 |
0.78 |
8 |
A' |
1396 |
1340 |
0.62 |
10.27 |
0.64 |
0.78 |
9 |
A' |
1214 |
1165 |
2.03 |
6.77 |
0.49 |
0.66 |
10 |
A' |
1095 |
1051 |
13.32 |
3.91 |
0.23 |
0.38 |
11 |
A' |
1072 |
1029 |
28.23 |
0.08 |
0.73 |
0.85 |
12 |
A' |
990 |
950 |
10.22 |
7.94 |
0.42 |
0.59 |
13 |
A' |
946 |
907 |
15.17 |
5.34 |
0.58 |
0.73 |
14 |
A' |
698 |
670 |
1.08 |
14.62 |
0.61 |
0.75 |
15 |
A' |
325 |
312 |
2.09 |
1.44 |
0.75 |
0.85 |
16 |
A" |
3106 |
2980 |
3.22 |
90.60 |
0.75 |
0.86 |
17 |
A" |
3103 |
2977 |
69.61 |
111.49 |
0.75 |
0.86 |
18 |
A" |
1471 |
1412 |
10.21 |
11.09 |
0.75 |
0.86 |
19 |
A" |
1121 |
1076 |
0.92 |
1.84 |
0.75 |
0.86 |
20 |
A" |
1051 |
1009 |
0.63 |
4.24 |
0.75 |
0.86 |
21 |
A" |
988 |
948 |
3.16 |
5.16 |
0.75 |
0.86 |
22 |
A" |
745 |
714 |
32.56 |
0.91 |
0.75 |
0.86 |
23 |
A" |
302 |
290 |
13.45 |
0.91 |
0.75 |
0.86 |
24 |
A" |
163 |
157 |
0.51 |
0.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18589.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 17834.3 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.025 |
|
|
|
2 |
C |
-0.224 |
|
|
|
3 |
C |
-0.173 |
|
|
|
4 |
C |
-0.330 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.137 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.169 |
0.904 |
0.000 |
0.920 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.361 |
-0.663 |
0.000 |
y |
-0.663 |
-25.065 |
0.000 |
z |
0.000 |
0.000 |
-25.604 |
|
Traceless |
| x | y | z |
x |
1.974 |
-0.663 |
0.000 |
y |
-0.663 |
-0.583 |
0.000 |
z |
0.000 |
0.000 |
-1.391 |
|
Polar |
3z2-r2 | -2.782 |
x2-y2 | 1.705 |
xy | -0.663 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.964 |
-0.561 |
0.000 |
y |
-0.561 |
7.345 |
0.000 |
z |
0.000 |
0.000 |
4.654 |
<r2> (average value of r
2) Å
2
<r2> |
79.887 |
(<r2>)1/2 |
8.938 |