Vibrational Frequencies calculated at M06-2X/cc-pVTZ
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' |
3128 |
2988 |
14.55 |
|
|
|
2 |
A' |
3051 |
2914 |
9.33 |
|
|
|
3 |
A' |
2966 |
2833 |
18.13 |
|
|
|
4 |
A' |
1494 |
1427 |
5.46 |
|
|
|
5 |
A' |
1417 |
1353 |
31.99 |
|
|
|
6 |
A' |
1396 |
1333 |
9.28 |
|
|
|
7 |
A' |
1354 |
1294 |
5.47 |
|
|
|
8 |
A' |
1105 |
1055 |
13.36 |
|
|
|
9 |
A' |
1090 |
1041 |
6.24 |
|
|
|
10 |
A' |
902 |
862 |
0.06 |
|
|
|
11 |
A' |
427 |
408 |
6.47 |
|
|
|
12 |
A" |
3132 |
2991 |
13.32 |
|
|
|
13 |
A" |
2983 |
2849 |
3.70 |
|
|
|
14 |
A" |
1480 |
1413 |
5.40 |
|
|
|
15 |
A" |
1250 |
1194 |
0.03 |
|
|
|
16 |
A" |
873 |
834 |
0.03 |
|
|
|
17 |
A" |
420 |
401 |
15.80 |
|
|
|
18 |
A" |
166 |
159 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14316.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 13673.3 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.311 |
|
|
|
2 |
C |
-0.034 |
|
|
|
3 |
O |
-0.218 |
|
|
|
4 |
H |
0.095 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.120 |
|
|
|
8 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.910 |
0.661 |
0.000 |
2.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.270 |
0.170 |
0.000 |
y |
0.170 |
-18.770 |
0.000 |
z |
0.000 |
0.000 |
-18.121 |
|
Traceless |
| x | y | z |
x |
-3.824 |
0.170 |
0.000 |
y |
0.170 |
1.425 |
0.000 |
z |
0.000 |
0.000 |
2.398 |
|
Polar |
3z2-r2 | 4.797 |
x2-y2 | -3.499 |
xy | 0.170 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.673 |
-0.031 |
0.000 |
y |
-0.031 |
4.255 |
0.000 |
z |
0.000 |
0.000 |
4.034 |
<r2> (average value of r
2) Å
2
<r2> |
50.838 |
(<r2>)1/2 |
7.130 |