Vibrational Frequencies calculated at PBEPBE/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 |
A1 |
3159 |
3126 |
36.02 |
|
|
|
2 |
A1 |
3087 |
3055 |
39.52 |
|
|
|
3 |
A1 |
3078 |
3046 |
5.85 |
|
|
|
4 |
A1 |
3067 |
3035 |
2.60 |
|
|
|
5 |
A1 |
1637 |
1620 |
0.00 |
|
|
|
6 |
A1 |
1577 |
1561 |
0.12 |
|
|
|
7 |
A1 |
1395 |
1381 |
0.40 |
|
|
|
8 |
A1 |
1307 |
1294 |
5.25 |
|
|
|
9 |
A1 |
1258 |
1245 |
0.39 |
|
|
|
10 |
A1 |
1077 |
1066 |
0.97 |
|
|
|
11 |
A1 |
880 |
871 |
0.00 |
|
|
|
12 |
A1 |
385 |
381 |
0.01 |
|
|
|
13 |
A1 |
158 |
156 |
0.08 |
|
|
|
14 |
A2 |
995 |
984 |
0.00 |
|
|
|
15 |
A2 |
927 |
917 |
0.00 |
|
|
|
16 |
A2 |
868 |
859 |
0.00 |
|
|
|
17 |
A2 |
705 |
698 |
0.00 |
|
|
|
18 |
A2 |
316 |
313 |
0.00 |
|
|
|
19 |
A2 |
155 |
153 |
0.00 |
|
|
|
20 |
B1 |
985 |
974 |
43.15 |
|
|
|
21 |
B1 |
871 |
862 |
98.22 |
|
|
|
22 |
B1 |
814 |
805 |
0.78 |
|
|
|
23 |
B1 |
581 |
575 |
29.26 |
|
|
|
24 |
B1 |
103 |
102 |
0.46 |
|
|
|
25 |
B2 |
3158 |
3125 |
0.12 |
|
|
|
26 |
B2 |
3075 |
3043 |
0.43 |
|
|
|
27 |
B2 |
3067 |
3035 |
20.77 |
|
|
|
28 |
B2 |
3057 |
3025 |
0.04 |
|
|
|
29 |
B2 |
1635 |
1618 |
14.43 |
|
|
|
30 |
B2 |
1452 |
1437 |
8.33 |
|
|
|
31 |
B2 |
1351 |
1337 |
0.44 |
|
|
|
32 |
B2 |
1272 |
1259 |
0.50 |
|
|
|
33 |
B2 |
1191 |
1179 |
3.68 |
|
|
|
34 |
B2 |
947 |
937 |
4.60 |
|
|
|
35 |
B2 |
674 |
667 |
0.01 |
|
|
|
36 |
B2 |
341 |
338 |
10.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25302.2 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 25039.1 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.196 |
|
|
|
2 |
C |
-0.196 |
|
|
|
3 |
C |
-0.167 |
|
|
|
4 |
C |
-0.167 |
|
|
|
5 |
C |
-0.425 |
|
|
|
6 |
C |
-0.425 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.185 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.190 |
|
|
|
11 |
H |
0.205 |
|
|
|
12 |
H |
0.205 |
|
|
|
13 |
H |
0.209 |
|
|
|
14 |
H |
0.209 |
|
|
|
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 |
-0.069 |
0.069 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.280 |
0.000 |
0.000 |
y |
0.000 |
-33.721 |
0.000 |
z |
0.000 |
0.000 |
-33.366 |
|
Traceless |
| x | y | z |
x |
-8.736 |
0.000 |
0.000 |
y |
0.000 |
4.102 |
0.000 |
z |
0.000 |
0.000 |
4.634 |
|
Polar |
3z2-r2 | 9.269 |
x2-y2 | -8.559 |
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 |
4.525 |
0.000 |
0.000 |
y |
0.000 |
23.343 |
0.000 |
z |
0.000 |
0.000 |
9.103 |
<r2> (average value of r
2) Å
2
<r2> |
235.733 |
(<r2>)1/2 |
15.354 |