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' |
3827 |
3655 |
71.21 |
|
|
|
2 |
A' |
3561 |
3401 |
9.23 |
|
|
|
3 |
A' |
3177 |
3034 |
7.35 |
|
|
|
4 |
A' |
3072 |
2934 |
2.95 |
|
|
|
5 |
A' |
1790 |
1709 |
256.31 |
|
|
|
6 |
A' |
1489 |
1422 |
24.42 |
|
|
|
7 |
A' |
1456 |
1391 |
76.27 |
|
|
|
8 |
A' |
1388 |
1326 |
0.60 |
|
|
|
9 |
A' |
1271 |
1214 |
103.98 |
|
|
|
10 |
A' |
1110 |
1060 |
179.26 |
|
|
|
11 |
A' |
1024 |
978 |
33.99 |
|
|
|
12 |
A' |
893 |
853 |
1.20 |
|
|
|
13 |
A' |
562 |
537 |
39.91 |
|
|
|
14 |
A' |
431 |
412 |
1.70 |
|
|
|
15 |
A" |
3139 |
2998 |
2.82 |
|
|
|
16 |
A" |
1475 |
1409 |
8.24 |
|
|
|
17 |
A" |
1075 |
1027 |
8.42 |
|
|
|
18 |
A" |
854 |
815 |
27.41 |
|
|
|
19 |
A" |
629 |
600 |
109.93 |
|
|
|
20 |
A" |
527 |
503 |
34.25 |
|
|
|
21 |
A" |
135 |
128 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16441.9 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 15703.7 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.210 |
|
|
|
2 |
C |
-0.337 |
|
|
|
3 |
N |
-0.349 |
|
|
|
4 |
O |
-0.319 |
|
|
|
5 |
H |
0.108 |
|
|
|
6 |
H |
0.131 |
|
|
|
7 |
H |
0.131 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.106 |
-1.077 |
0.000 |
1.544 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.405 |
-1.450 |
0.000 |
y |
-1.450 |
-27.194 |
0.000 |
z |
0.000 |
0.000 |
-25.051 |
|
Traceless |
| x | y | z |
x |
5.718 |
-1.450 |
0.000 |
y |
-1.450 |
-4.467 |
0.000 |
z |
0.000 |
0.000 |
-1.251 |
|
Polar |
3z2-r2 | -2.502 |
x2-y2 | 6.790 |
xy | -1.450 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.560 |
0.134 |
0.000 |
y |
0.134 |
6.185 |
0.000 |
z |
0.000 |
0.000 |
3.762 |
<r2> (average value of r
2) Å
2
<r2> |
74.369 |
(<r2>)1/2 |
8.624 |