Vibrational Frequencies calculated at M06-2X/6-31+G**
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' |
3237 |
3082 |
6.80 |
|
|
|
2 |
A' |
3234 |
3080 |
4.65 |
|
|
|
3 |
A' |
3221 |
3067 |
5.02 |
|
|
|
4 |
A' |
3213 |
3059 |
1.17 |
|
|
|
5 |
A' |
3204 |
3051 |
1.65 |
|
|
|
6 |
A' |
1736 |
1653 |
117.77 |
|
|
|
7 |
A' |
1687 |
1606 |
0.25 |
|
|
|
8 |
A' |
1661 |
1581 |
107.32 |
|
|
|
9 |
A' |
1523 |
1450 |
4.61 |
|
|
|
10 |
A' |
1505 |
1434 |
16.73 |
|
|
|
11 |
A' |
1374 |
1308 |
14.59 |
|
|
|
12 |
A' |
1335 |
1271 |
5.79 |
|
|
|
13 |
A' |
1210 |
1152 |
38.44 |
|
|
|
14 |
A' |
1182 |
1125 |
1.84 |
|
|
|
15 |
A' |
1155 |
1100 |
102.23 |
|
|
|
16 |
A' |
1106 |
1053 |
4.13 |
|
|
|
17 |
A' |
1052 |
1002 |
4.39 |
|
|
|
18 |
A' |
1020 |
971 |
0.13 |
|
|
|
19 |
A' |
845 |
804 |
33.28 |
|
|
|
20 |
A' |
684 |
652 |
10.42 |
|
|
|
21 |
A' |
620 |
591 |
0.06 |
|
|
|
22 |
A' |
452 |
431 |
0.63 |
|
|
|
23 |
A' |
267 |
254 |
2.02 |
|
|
|
24 |
A" |
1030 |
981 |
0.02 |
|
|
|
25 |
A" |
1011 |
963 |
0.24 |
|
|
|
26 |
A" |
964 |
918 |
3.47 |
|
|
|
27 |
A" |
868 |
827 |
0.21 |
|
|
|
28 |
A" |
776 |
739 |
74.40 |
|
|
|
29 |
A" |
690 |
657 |
21.59 |
|
|
|
30 |
A" |
472 |
449 |
3.81 |
|
|
|
31 |
A" |
416 |
396 |
0.04 |
|
|
|
32 |
A" |
256 |
243 |
0.14 |
|
|
|
33 |
A" |
113 |
108 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21558.8 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 20528.3 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.520 |
|
|
|
2 |
C |
0.305 |
|
|
|
3 |
C |
-0.291 |
|
|
|
4 |
C |
-0.029 |
|
|
|
5 |
C |
-0.153 |
|
|
|
6 |
C |
-0.005 |
|
|
|
7 |
N |
-0.182 |
|
|
|
8 |
O |
0.009 |
|
|
|
9 |
H |
0.189 |
|
|
|
10 |
H |
0.167 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.167 |
|
|
|
13 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.094 |
-3.473 |
0.000 |
3.641 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.893 |
2.359 |
0.000 |
y |
2.359 |
-48.899 |
0.000 |
z |
0.000 |
0.000 |
-48.578 |
|
Traceless |
| x | y | z |
x |
6.845 |
2.359 |
0.000 |
y |
2.359 |
-3.664 |
0.000 |
z |
0.000 |
0.000 |
-3.182 |
|
Polar |
3z2-r2 | -6.364 |
x2-y2 | 7.006 |
xy | 2.359 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.201 |
-1.535 |
0.000 |
y |
-1.535 |
15.490 |
0.000 |
z |
0.000 |
0.000 |
6.293 |
<r2> (average value of r
2) Å
2
<r2> |
249.105 |
(<r2>)1/2 |
15.783 |