Vibrational Frequencies calculated at M06-2X/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 |
A' |
3788 |
3587 |
91.98 |
|
|
|
2 |
A' |
3238 |
3066 |
3.47 |
|
|
|
3 |
A' |
3226 |
3055 |
2.17 |
|
|
|
4 |
A' |
3170 |
3002 |
9.98 |
|
|
|
5 |
A' |
3072 |
2909 |
10.62 |
|
|
|
6 |
A' |
1896 |
1795 |
429.64 |
|
|
|
7 |
A' |
1772 |
1678 |
23.68 |
|
|
|
8 |
A' |
1513 |
1432 |
14.05 |
|
|
|
9 |
A' |
1436 |
1360 |
40.60 |
|
|
|
10 |
A' |
1427 |
1352 |
89.40 |
|
|
|
11 |
A' |
1347 |
1275 |
2.75 |
|
|
|
12 |
A' |
1303 |
1234 |
6.46 |
|
|
|
13 |
A' |
1236 |
1171 |
213.86 |
|
|
|
14 |
A' |
1140 |
1080 |
19.90 |
|
|
|
15 |
A' |
993 |
941 |
9.51 |
|
|
|
16 |
A' |
904 |
856 |
20.34 |
|
|
|
17 |
A' |
638 |
604 |
59.25 |
|
|
|
18 |
A' |
506 |
479 |
3.90 |
|
|
|
19 |
A' |
389 |
369 |
3.40 |
|
|
|
20 |
A' |
200 |
189 |
1.05 |
|
|
|
21 |
A" |
3134 |
2968 |
9.71 |
|
|
|
22 |
A" |
1503 |
1423 |
8.58 |
|
|
|
23 |
A" |
1090 |
1032 |
2.44 |
|
|
|
24 |
A" |
1026 |
972 |
32.36 |
|
|
|
25 |
A" |
875 |
829 |
14.50 |
|
|
|
26 |
A" |
707 |
669 |
46.79 |
|
|
|
27 |
A" |
558 |
528 |
94.92 |
|
|
|
28 |
A" |
208 |
197 |
0.33 |
|
|
|
29 |
A" |
186 |
176 |
0.75 |
|
|
|
30 |
A" |
91 |
87 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21285.0 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 20156.9 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 M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.596 |
|
|
|
2 |
C |
-0.208 |
|
|
|
3 |
C |
-0.105 |
|
|
|
4 |
C |
-0.535 |
|
|
|
5 |
O |
-0.622 |
|
|
|
6 |
O |
-0.490 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.196 |
|
|
|
9 |
H |
0.180 |
|
|
|
10 |
H |
0.186 |
|
|
|
11 |
H |
0.186 |
|
|
|
12 |
H |
0.434 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.509 |
-0.437 |
0.000 |
2.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.283 |
4.635 |
0.000 |
y |
4.635 |
-30.393 |
0.000 |
z |
0.000 |
0.000 |
-35.891 |
|
Traceless |
| x | y | z |
x |
-4.141 |
4.635 |
0.000 |
y |
4.635 |
6.194 |
0.000 |
z |
0.000 |
0.000 |
-2.053 |
|
Polar |
3z2-r2 | -4.106 |
x2-y2 | -6.889 |
xy | 4.635 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.527 |
0.683 |
0.000 |
y |
0.683 |
6.816 |
0.000 |
z |
0.000 |
0.000 |
3.824 |
<r2> (average value of r
2) Å
2
<r2> |
199.104 |
(<r2>)1/2 |
14.110 |