Vibrational Frequencies calculated at PBEPBE/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 |
3163 |
3120 |
0.39 |
|
|
|
2 |
A1 |
3093 |
3050 |
20.19 |
|
|
|
3 |
A1 |
2950 |
2909 |
6.54 |
|
|
|
4 |
A1 |
1671 |
1648 |
203.66 |
|
|
|
5 |
A1 |
1477 |
1456 |
3.28 |
|
|
|
6 |
A1 |
1443 |
1424 |
12.15 |
|
|
|
7 |
A1 |
1381 |
1362 |
6.30 |
|
|
|
8 |
A1 |
1194 |
1178 |
2.92 |
|
|
|
9 |
A1 |
1147 |
1132 |
0.36 |
|
|
|
10 |
A1 |
873 |
861 |
33.67 |
|
|
|
11 |
A1 |
495 |
489 |
0.25 |
|
|
|
12 |
A1 |
265 |
261 |
4.12 |
|
|
|
13 |
A2 |
3014 |
2973 |
0.00 |
|
|
|
14 |
A2 |
1447 |
1428 |
0.00 |
|
|
|
15 |
A2 |
1140 |
1124 |
0.00 |
|
|
|
16 |
A2 |
652 |
643 |
0.00 |
|
|
|
17 |
A2 |
239 |
236 |
0.00 |
|
|
|
18 |
A2 |
126 |
124 |
0.00 |
|
|
|
19 |
B1 |
3015 |
2974 |
74.35 |
|
|
|
20 |
B1 |
1447 |
1427 |
13.85 |
|
|
|
21 |
B1 |
1145 |
1130 |
0.63 |
|
|
|
22 |
B1 |
666 |
657 |
78.35 |
|
|
|
23 |
B1 |
650 |
641 |
4.04 |
|
|
|
24 |
B1 |
263 |
259 |
0.00 |
|
|
|
25 |
B1 |
100 |
99 |
8.13 |
|
|
|
26 |
B2 |
3248 |
3204 |
4.29 |
|
|
|
27 |
B2 |
3093 |
3050 |
14.03 |
|
|
|
28 |
B2 |
2949 |
2909 |
76.21 |
|
|
|
29 |
B2 |
1471 |
1451 |
13.52 |
|
|
|
30 |
B2 |
1449 |
1429 |
60.70 |
|
|
|
31 |
B2 |
1311 |
1293 |
435.03 |
|
|
|
32 |
B2 |
1178 |
1162 |
19.03 |
|
|
|
33 |
B2 |
1047 |
1033 |
91.62 |
|
|
|
34 |
B2 |
921 |
909 |
0.79 |
|
|
|
35 |
B2 |
545 |
538 |
0.38 |
|
|
|
36 |
B2 |
377 |
372 |
8.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25322.5 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 24975.6 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.406 |
|
|
|
2 |
C |
0.559 |
|
|
|
3 |
H |
0.103 |
|
|
|
4 |
H |
0.103 |
|
|
|
5 |
O |
-0.431 |
|
|
|
6 |
O |
-0.431 |
|
|
|
7 |
C |
-0.147 |
|
|
|
8 |
C |
-0.147 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.140 |
|
|
|
11 |
H |
0.130 |
|
|
|
12 |
H |
0.130 |
|
|
|
13 |
H |
0.130 |
|
|
|
14 |
H |
0.130 |
|
|
|
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 |
1.034 |
1.034 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.983 |
0.000 |
0.000 |
y |
0.000 |
-26.443 |
0.000 |
z |
0.000 |
0.000 |
-38.807 |
|
Traceless |
| x | y | z |
x |
-5.358 |
0.000 |
0.000 |
y |
0.000 |
11.951 |
0.000 |
z |
0.000 |
0.000 |
-6.594 |
|
Polar |
3z2-r2 | -13.187 |
x2-y2 | -11.539 |
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 |
5.112 |
0.000 |
0.000 |
y |
0.000 |
9.789 |
0.000 |
z |
0.000 |
0.000 |
7.898 |
<r2> (average value of r
2) Å
2
<r2> |
188.027 |
(<r2>)1/2 |
13.712 |