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' |
3346 |
3168 |
0.56 |
101.69 |
0.11 |
0.21 |
2 |
A' |
3318 |
3142 |
0.09 |
58.52 |
0.56 |
0.72 |
3 |
A' |
3301 |
3126 |
1.21 |
93.02 |
0.37 |
0.54 |
4 |
A' |
1658 |
1571 |
9.69 |
0.99 |
0.19 |
0.32 |
5 |
A' |
1514 |
1434 |
34.54 |
31.73 |
0.30 |
0.46 |
6 |
A' |
1438 |
1361 |
9.03 |
1.78 |
0.44 |
0.61 |
7 |
A' |
1282 |
1214 |
9.76 |
10.62 |
0.30 |
0.47 |
8 |
A' |
1199 |
1135 |
12.85 |
2.93 |
0.52 |
0.69 |
9 |
A' |
1154 |
1093 |
9.84 |
10.11 |
0.23 |
0.37 |
10 |
A' |
1059 |
1003 |
2.02 |
4.71 |
0.59 |
0.74 |
11 |
A' |
986 |
933 |
42.26 |
5.10 |
0.13 |
0.24 |
12 |
A' |
939 |
889 |
3.88 |
1.98 |
0.74 |
0.85 |
13 |
A' |
932 |
882 |
3.88 |
3.29 |
0.74 |
0.85 |
14 |
A" |
927 |
878 |
4.72 |
2.53 |
0.75 |
0.86 |
15 |
A" |
900 |
852 |
0.02 |
0.90 |
0.75 |
0.86 |
16 |
A" |
799 |
757 |
53.01 |
1.56 |
0.75 |
0.86 |
17 |
A" |
662 |
627 |
1.23 |
0.50 |
0.75 |
0.86 |
18 |
A" |
618 |
585 |
15.46 |
1.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13014.9 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12325.1 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 |
-0.278 |
|
|
|
2 |
C |
0.024 |
|
|
|
3 |
C |
0.133 |
|
|
|
4 |
N |
-0.148 |
|
|
|
5 |
O |
-0.336 |
|
|
|
6 |
H |
0.194 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.552 |
1.526 |
0.000 |
2.974 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.180 |
-2.482 |
0.000 |
y |
-2.482 |
-24.580 |
0.000 |
z |
0.000 |
0.000 |
-29.732 |
|
Traceless |
| x | y | z |
x |
-1.024 |
-2.482 |
0.000 |
y |
-2.482 |
4.375 |
0.000 |
z |
0.000 |
0.000 |
-3.352 |
|
Polar |
3z2-r2 | -6.703 |
x2-y2 | -3.599 |
xy | -2.482 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.932 |
-0.258 |
0.000 |
y |
-0.258 |
6.499 |
0.000 |
z |
0.000 |
0.000 |
2.427 |
<r2> (average value of r
2) Å
2
<r2> |
76.141 |
(<r2>)1/2 |
8.726 |