Vibrational Frequencies calculated at M06-2X/6-31+G**
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' |
3523 |
3355 |
9.32 |
192.69 |
0.33 |
0.49 |
2 |
A' |
3108 |
2960 |
23.41 |
127.69 |
0.40 |
0.57 |
3 |
A' |
2725 |
2595 |
0.71 |
116.41 |
0.27 |
0.42 |
4 |
A' |
1715 |
1633 |
203.48 |
24.83 |
0.22 |
0.36 |
5 |
A' |
1394 |
1327 |
18.83 |
4.13 |
0.09 |
0.17 |
6 |
A' |
1196 |
1139 |
22.38 |
14.98 |
0.63 |
0.77 |
7 |
A' |
937 |
892 |
58.83 |
6.06 |
0.39 |
0.56 |
8 |
A' |
727 |
692 |
78.58 |
4.22 |
0.12 |
0.21 |
9 |
A' |
434 |
414 |
20.76 |
4.22 |
0.36 |
0.53 |
10 |
A" |
1075 |
1024 |
3.11 |
0.85 |
0.75 |
0.86 |
11 |
A" |
741 |
705 |
93.68 |
2.32 |
0.75 |
0.86 |
12 |
A" |
298 |
284 |
41.52 |
0.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8936.2 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 8509.1 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.394 |
|
|
|
2 |
C |
-0.219 |
|
|
|
3 |
S |
0.061 |
|
|
|
4 |
H |
0.274 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.760 |
1.327 |
0.000 |
1.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.650 |
-1.545 |
0.000 |
y |
-1.545 |
-19.557 |
0.000 |
z |
0.000 |
0.000 |
-28.087 |
|
Traceless |
| x | y | z |
x |
-4.828 |
-1.545 |
0.000 |
y |
-1.545 |
8.811 |
0.000 |
z |
0.000 |
0.000 |
-3.984 |
|
Polar |
3z2-r2 | -7.967 |
x2-y2 | -9.093 |
xy | -1.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.373 |
1.272 |
0.000 |
y |
1.272 |
6.826 |
0.000 |
z |
0.000 |
0.000 |
3.852 |
<r2> (average value of r
2) Å
2
<r2> |
67.666 |
(<r2>)1/2 |
8.226 |