Vibrational Frequencies calculated at PBE1PBE/3-21G
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' |
3286 |
3155 |
9.12 |
|
|
|
2 |
A' |
3261 |
3132 |
13.07 |
|
|
|
3 |
A' |
3212 |
3085 |
4.33 |
|
|
|
4 |
A' |
3188 |
3061 |
5.88 |
|
|
|
5 |
A' |
3175 |
3050 |
3.28 |
|
|
|
6 |
A' |
3150 |
3025 |
7.81 |
|
|
|
7 |
A' |
1732 |
1663 |
27.73 |
|
|
|
8 |
A' |
1528 |
1467 |
2.64 |
|
|
|
9 |
A' |
1514 |
1454 |
0.30 |
|
|
|
10 |
A' |
1377 |
1323 |
1.16 |
|
|
|
11 |
A' |
1368 |
1313 |
1.16 |
|
|
|
12 |
A' |
1267 |
1217 |
2.91 |
|
|
|
13 |
A' |
1202 |
1155 |
2.28 |
|
|
|
14 |
A' |
1084 |
1041 |
15.87 |
|
|
|
15 |
A' |
1046 |
1005 |
5.20 |
|
|
|
16 |
A' |
960 |
922 |
39.28 |
|
|
|
17 |
A' |
835 |
802 |
1.84 |
|
|
|
18 |
A' |
791 |
760 |
0.69 |
|
|
|
19 |
A' |
461 |
443 |
1.69 |
|
|
|
20 |
A' |
274 |
263 |
0.86 |
|
|
|
21 |
A" |
3268 |
3139 |
0.04 |
|
|
|
22 |
A" |
3183 |
3057 |
11.59 |
|
|
|
23 |
A" |
1507 |
1447 |
6.52 |
|
|
|
24 |
A" |
1214 |
1166 |
1.36 |
|
|
|
25 |
A" |
1154 |
1108 |
1.97 |
|
|
|
26 |
A" |
1114 |
1069 |
17.06 |
|
|
|
27 |
A" |
1046 |
1005 |
4.93 |
|
|
|
28 |
A" |
962 |
924 |
53.74 |
|
|
|
29 |
A" |
933 |
896 |
16.24 |
|
|
|
30 |
A" |
835 |
802 |
13.58 |
|
|
|
31 |
A" |
695 |
667 |
6.58 |
|
|
|
32 |
A" |
324 |
311 |
2.07 |
|
|
|
33 |
A" |
122 |
117 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25532.2 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 24521.1 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.378 |
|
|
|
2 |
C |
-0.139 |
|
|
|
3 |
C |
-0.437 |
|
|
|
4 |
C |
-0.417 |
|
|
|
5 |
C |
-0.417 |
|
|
|
6 |
H |
0.229 |
|
|
|
7 |
H |
0.207 |
|
|
|
8 |
H |
0.209 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
H |
0.236 |
|
|
|
11 |
H |
0.233 |
|
|
|
12 |
H |
0.236 |
|
|
|
13 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.042 |
0.518 |
0.000 |
0.520 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.074 |
-1.027 |
0.000 |
y |
-1.027 |
-30.880 |
0.000 |
z |
0.000 |
0.000 |
-33.757 |
|
Traceless |
| x | y | z |
x |
3.245 |
-1.027 |
0.000 |
y |
-1.027 |
0.535 |
0.000 |
z |
0.000 |
0.000 |
-3.780 |
|
Polar |
3z2-r2 | -7.560 |
x2-y2 | 1.806 |
xy | -1.027 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.482 |
0.811 |
0.000 |
y |
0.811 |
9.854 |
0.000 |
z |
0.000 |
0.000 |
4.825 |
<r2> (average value of r
2) Å
2
<r2> |
133.870 |
(<r2>)1/2 |
11.570 |