Vibrational Frequencies calculated at M06-2X/6-31G(2df,p)
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' |
3851 |
3668 |
95.79 |
|
|
|
2 |
A' |
3218 |
3065 |
3.80 |
|
|
|
3 |
A' |
3210 |
3057 |
1.60 |
|
|
|
4 |
A' |
3155 |
3005 |
8.89 |
|
|
|
5 |
A' |
3051 |
2906 |
9.76 |
|
|
|
6 |
A' |
1884 |
1794 |
410.23 |
|
|
|
7 |
A' |
1762 |
1678 |
26.79 |
|
|
|
8 |
A' |
1483 |
1413 |
13.93 |
|
|
|
9 |
A' |
1418 |
1350 |
119.63 |
|
|
|
10 |
A' |
1403 |
1336 |
0.57 |
|
|
|
11 |
A' |
1331 |
1268 |
2.75 |
|
|
|
12 |
A' |
1287 |
1226 |
6.27 |
|
|
|
13 |
A' |
1222 |
1164 |
197.90 |
|
|
|
14 |
A' |
1129 |
1075 |
19.16 |
|
|
|
15 |
A' |
986 |
939 |
10.16 |
|
|
|
16 |
A' |
895 |
853 |
20.17 |
|
|
|
17 |
A' |
639 |
608 |
55.77 |
|
|
|
18 |
A' |
505 |
481 |
3.54 |
|
|
|
19 |
A' |
388 |
370 |
2.95 |
|
|
|
20 |
A' |
197 |
188 |
1.17 |
|
|
|
21 |
A" |
3116 |
2968 |
7.76 |
|
|
|
22 |
A" |
1475 |
1404 |
7.03 |
|
|
|
23 |
A" |
1083 |
1032 |
3.51 |
|
|
|
24 |
A" |
1029 |
980 |
26.81 |
|
|
|
25 |
A" |
890 |
847 |
11.43 |
|
|
|
26 |
A" |
713 |
679 |
32.30 |
|
|
|
27 |
A" |
554 |
528 |
85.18 |
|
|
|
28 |
A" |
211 |
201 |
0.28 |
|
|
|
29 |
A" |
189 |
180 |
0.63 |
|
|
|
30 |
A" |
96 |
91 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21184.7 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 20176.3 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.498 |
|
|
|
2 |
C |
-0.204 |
|
|
|
3 |
C |
-0.049 |
|
|
|
4 |
C |
-0.464 |
|
|
|
5 |
O |
-0.453 |
|
|
|
6 |
O |
-0.398 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.147 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
H |
0.155 |
|
|
|
12 |
H |
0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.501 |
-0.416 |
0.000 |
2.535 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.113 |
4.387 |
0.000 |
y |
4.387 |
-30.361 |
0.000 |
z |
0.000 |
0.000 |
-35.616 |
|
Traceless |
| x | y | z |
x |
-4.124 |
4.387 |
0.000 |
y |
4.387 |
6.003 |
0.000 |
z |
0.000 |
0.000 |
-1.879 |
|
Polar |
3z2-r2 | -3.757 |
x2-y2 | -6.752 |
xy | 4.387 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.768 |
0.834 |
0.000 |
y |
0.834 |
7.198 |
0.000 |
z |
0.000 |
0.000 |
4.422 |
<r2> (average value of r
2) Å
2
<r2> |
198.337 |
(<r2>)1/2 |
14.083 |