Vibrational Frequencies calculated at B3LYP/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 |
3474 |
3344 |
92.95 |
|
|
|
2 |
A1 |
3203 |
3083 |
3.86 |
|
|
|
3 |
A1 |
3191 |
3072 |
14.47 |
|
|
|
4 |
A1 |
3172 |
3053 |
0.31 |
|
|
|
5 |
A1 |
2205 |
2123 |
9.62 |
|
|
|
6 |
A1 |
1642 |
1581 |
1.82 |
|
|
|
7 |
A1 |
1528 |
1471 |
14.54 |
|
|
|
8 |
A1 |
1224 |
1179 |
1.21 |
|
|
|
9 |
A1 |
1203 |
1158 |
0.02 |
|
|
|
10 |
A1 |
1052 |
1012 |
3.82 |
|
|
|
11 |
A1 |
1020 |
982 |
0.01 |
|
|
|
12 |
A1 |
778 |
749 |
2.64 |
|
|
|
13 |
A1 |
474 |
456 |
0.29 |
|
|
|
14 |
A2 |
991 |
954 |
0.00 |
|
|
|
15 |
A2 |
860 |
828 |
0.00 |
|
|
|
16 |
A2 |
413 |
397 |
0.00 |
|
|
|
17 |
B1 |
1009 |
971 |
0.11 |
|
|
|
18 |
B1 |
945 |
910 |
4.16 |
|
|
|
19 |
B1 |
782 |
753 |
46.23 |
|
|
|
20 |
B1 |
709 |
683 |
32.15 |
|
|
|
21 |
B1 |
647 |
623 |
49.36 |
|
|
|
22 |
B1 |
558 |
537 |
3.59 |
|
|
|
23 |
B1 |
371 |
358 |
4.55 |
|
|
|
24 |
B1 |
142 |
137 |
1.84 |
|
|
|
25 |
B2 |
3199 |
3079 |
15.55 |
|
|
|
26 |
B2 |
3181 |
3062 |
5.04 |
|
|
|
27 |
B2 |
1613 |
1552 |
1.56 |
|
|
|
28 |
B2 |
1480 |
1424 |
4.64 |
|
|
|
29 |
B2 |
1359 |
1308 |
0.30 |
|
|
|
30 |
B2 |
1314 |
1265 |
0.40 |
|
|
|
31 |
B2 |
1186 |
1141 |
0.02 |
|
|
|
32 |
B2 |
1103 |
1062 |
5.01 |
|
|
|
33 |
B2 |
691 |
665 |
41.31 |
|
|
|
34 |
B2 |
638 |
614 |
0.80 |
|
|
|
35 |
B2 |
541 |
520 |
4.99 |
|
|
|
36 |
B2 |
162 |
156 |
1.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24028.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 23130.1 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.083 |
|
|
|
2 |
C |
-0.236 |
|
|
|
3 |
C |
-0.148 |
|
|
|
4 |
C |
-0.148 |
|
|
|
5 |
C |
-0.143 |
|
|
|
6 |
C |
-0.143 |
|
|
|
7 |
C |
-0.098 |
|
|
|
8 |
C |
0.087 |
|
|
|
9 |
H |
0.254 |
|
|
|
10 |
H |
0.134 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
H |
0.129 |
|
|
|
13 |
H |
0.129 |
|
|
|
14 |
H |
0.131 |
|
|
|
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 |
-0.736 |
0.736 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-50.933 |
0.000 |
0.000 |
y |
0.000 |
-42.834 |
0.000 |
z |
0.000 |
0.000 |
-39.174 |
|
Traceless |
| x | y | z |
x |
-9.930 |
0.000 |
0.000 |
y |
0.000 |
2.219 |
0.000 |
z |
0.000 |
0.000 |
7.710 |
|
Polar |
3z2-r2 | 15.421 |
x2-y2 | -8.099 |
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 |
7.208 |
0.000 |
0.000 |
y |
0.000 |
12.843 |
0.000 |
z |
0.000 |
0.000 |
20.883 |
<r2> (average value of r
2) Å
2
<r2> |
264.162 |
(<r2>)1/2 |
16.253 |