Vibrational Frequencies calculated at M06-2X/3-21G
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' |
3211 |
3079 |
0.50 |
|
|
|
2 |
A' |
3106 |
2978 |
0.06 |
|
|
|
3 |
A' |
1534 |
1470 |
16.64 |
|
|
|
4 |
A' |
1440 |
1381 |
3.38 |
|
|
|
5 |
A' |
1292 |
1239 |
80.23 |
|
|
|
6 |
A' |
1145 |
1098 |
1.88 |
|
|
|
7 |
A' |
872 |
836 |
2.85 |
|
|
|
8 |
A' |
630 |
604 |
27.66 |
|
|
|
9 |
A' |
556 |
533 |
5.17 |
|
|
|
10 |
A" |
3214 |
3081 |
0.61 |
|
|
|
11 |
A" |
1549 |
1485 |
5.43 |
|
|
|
12 |
A" |
1466 |
1406 |
152.28 |
|
|
|
13 |
A" |
1102 |
1057 |
19.83 |
|
|
|
14 |
A" |
442 |
424 |
0.35 |
|
|
|
15 |
A" |
85i |
81i |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10736.9 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 10293.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.394 |
|
|
|
2 |
N |
0.239 |
|
|
|
3 |
H |
0.270 |
|
|
|
4 |
H |
0.258 |
|
|
|
5 |
H |
0.258 |
|
|
|
6 |
O |
-0.315 |
|
|
|
7 |
O |
-0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.065 |
-3.761 |
0.000 |
3.762 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.423 |
-0.165 |
0.000 |
y |
-0.165 |
-21.779 |
0.000 |
z |
0.000 |
0.000 |
-26.537 |
|
Traceless |
| x | y | z |
x |
2.736 |
-0.165 |
0.000 |
y |
-0.165 |
2.200 |
0.000 |
z |
0.000 |
0.000 |
-4.936 |
|
Polar |
3z2-r2 | -9.872 |
x2-y2 | 0.357 |
xy | -0.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.993 |
-0.017 |
0.000 |
y |
-0.017 |
3.245 |
0.000 |
z |
0.000 |
0.000 |
4.589 |
<r2> (average value of r
2) Å
2
<r2> |
66.146 |
(<r2>)1/2 |
8.133 |