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' |
3356 |
3218 |
0.68 |
|
|
|
2 |
A' |
3347 |
3209 |
4.18 |
|
|
|
3 |
A' |
3293 |
3157 |
2.19 |
|
|
|
4 |
A' |
1564 |
1499 |
7.76 |
|
|
|
5 |
A' |
1519 |
1457 |
18.13 |
|
|
|
6 |
A' |
1355 |
1299 |
11.93 |
|
|
|
7 |
A' |
1284 |
1231 |
0.04 |
|
|
|
8 |
A' |
1170 |
1122 |
13.38 |
|
|
|
9 |
A' |
1078 |
1034 |
14.61 |
|
|
|
10 |
A' |
1064 |
1020 |
15.67 |
|
|
|
11 |
A' |
1049 |
1005 |
14.61 |
|
|
|
12 |
A' |
924 |
886 |
4.58 |
|
|
|
13 |
A' |
914 |
877 |
43.03 |
|
|
|
14 |
A" |
955 |
915 |
1.02 |
|
|
|
15 |
A" |
920 |
882 |
19.72 |
|
|
|
16 |
A" |
822 |
788 |
53.41 |
|
|
|
17 |
A" |
675 |
647 |
27.26 |
|
|
|
18 |
A" |
634 |
607 |
15.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12961.0 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12425.7 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 |
O |
-0.501 |
|
|
|
2 |
C |
0.298 |
|
|
|
3 |
N |
-0.502 |
|
|
|
4 |
C |
-0.092 |
|
|
|
5 |
C |
0.025 |
|
|
|
6 |
H |
0.271 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.258 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.124 |
-0.998 |
0.000 |
1.503 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.107 |
-1.150 |
0.000 |
y |
-1.150 |
-21.832 |
0.000 |
z |
0.000 |
0.000 |
-30.194 |
|
Traceless |
| x | y | z |
x |
-6.094 |
-1.150 |
0.000 |
y |
-1.150 |
9.318 |
0.000 |
z |
0.000 |
0.000 |
-3.224 |
|
Polar |
3z2-r2 | -6.448 |
x2-y2 | -10.275 |
xy | -1.150 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.188 |
-0.040 |
0.000 |
y |
-0.040 |
6.026 |
0.000 |
z |
0.000 |
0.000 |
1.815 |
<r2> (average value of r
2) Å
2
<r2> |
77.523 |
(<r2>)1/2 |
8.805 |