Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
3183 |
3131 |
28.11 |
|
|
|
2 |
A1 |
3106 |
3055 |
33.82 |
|
|
|
3 |
A1 |
3097 |
3046 |
11.55 |
|
|
|
4 |
A1 |
3092 |
3041 |
0.24 |
|
|
|
5 |
A1 |
1650 |
1623 |
0.00 |
|
|
|
6 |
A1 |
1591 |
1564 |
0.09 |
|
|
|
7 |
A1 |
1407 |
1384 |
0.34 |
|
|
|
8 |
A1 |
1315 |
1294 |
4.16 |
|
|
|
9 |
A1 |
1265 |
1244 |
0.40 |
|
|
|
10 |
A1 |
1081 |
1063 |
0.97 |
|
|
|
11 |
A1 |
884 |
870 |
0.00 |
|
|
|
12 |
A1 |
383 |
377 |
0.01 |
|
|
|
13 |
A1 |
162 |
159 |
0.08 |
|
|
|
14 |
A2 |
1008 |
991 |
0.00 |
|
|
|
15 |
A2 |
936 |
921 |
0.00 |
|
|
|
16 |
A2 |
874 |
859 |
0.00 |
|
|
|
17 |
A2 |
708 |
697 |
0.00 |
|
|
|
18 |
A2 |
319 |
314 |
0.00 |
|
|
|
19 |
A2 |
166 |
163 |
0.00 |
|
|
|
20 |
B1 |
995 |
978 |
33.53 |
|
|
|
21 |
B1 |
876 |
862 |
84.88 |
|
|
|
22 |
B1 |
824 |
810 |
1.17 |
|
|
|
23 |
B1 |
589 |
579 |
19.99 |
|
|
|
24 |
B1 |
109 |
107 |
0.26 |
|
|
|
25 |
B2 |
3183 |
3130 |
0.10 |
|
|
|
26 |
B2 |
3098 |
3047 |
3.87 |
|
|
|
27 |
B2 |
3092 |
3041 |
8.44 |
|
|
|
28 |
B2 |
3076 |
3025 |
0.38 |
|
|
|
29 |
B2 |
1648 |
1621 |
9.68 |
|
|
|
30 |
B2 |
1463 |
1439 |
6.02 |
|
|
|
31 |
B2 |
1360 |
1337 |
0.02 |
|
|
|
32 |
B2 |
1276 |
1255 |
0.71 |
|
|
|
33 |
B2 |
1199 |
1180 |
3.75 |
|
|
|
34 |
B2 |
949 |
934 |
4.42 |
|
|
|
35 |
B2 |
672 |
661 |
0.02 |
|
|
|
36 |
B2 |
340 |
335 |
10.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25487.1 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 25066.5 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.149 |
|
|
|
2 |
C |
-0.149 |
|
|
|
3 |
C |
-0.060 |
|
|
|
4 |
C |
-0.060 |
|
|
|
5 |
C |
-0.370 |
|
|
|
6 |
C |
-0.370 |
|
|
|
7 |
H |
0.135 |
|
|
|
8 |
H |
0.135 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.152 |
|
|
|
12 |
H |
0.152 |
|
|
|
13 |
H |
0.155 |
|
|
|
14 |
H |
0.155 |
|
|
|
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 |
-0.065 |
0.065 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.924 |
0.000 |
0.000 |
y |
0.000 |
-33.167 |
-0.002 |
z |
0.000 |
-0.002 |
-32.984 |
|
Traceless |
| x | y | z |
x |
-7.849 |
0.000 |
0.000 |
y |
0.000 |
3.788 |
-0.002 |
z |
0.000 |
-0.002 |
4.061 |
|
Polar |
3z2-r2 | 8.123 |
x2-y2 | -7.758 |
xy | 0.000 |
xz | 0.000 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.369 |
0.000 |
0.000 |
y |
0.000 |
22.525 |
0.002 |
z |
0.000 |
0.002 |
8.689 |
<r2> (average value of r
2) Å
2
<r2> |
235.883 |
(<r2>)1/2 |
15.358 |