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 |
3377 |
3198 |
1.15 |
|
|
|
2 |
A |
3211 |
3042 |
0.14 |
|
|
|
3 |
A |
3155 |
2989 |
1.93 |
|
|
|
4 |
A |
3084 |
2921 |
5.54 |
|
|
|
5 |
A |
1564 |
1481 |
15.24 |
|
|
|
6 |
A |
1545 |
1464 |
15.72 |
|
|
|
7 |
A |
1489 |
1410 |
6.71 |
|
|
|
8 |
A |
1410 |
1336 |
4.21 |
|
|
|
9 |
A |
1394 |
1320 |
23.42 |
|
|
|
10 |
A |
1270 |
1203 |
7.81 |
|
|
|
11 |
A |
1248 |
1182 |
5.71 |
|
|
|
12 |
A |
1174 |
1112 |
0.12 |
|
|
|
13 |
A |
1130 |
1070 |
7.20 |
|
|
|
14 |
A |
1094 |
1036 |
8.44 |
|
|
|
15 |
A |
1018 |
964 |
1.28 |
|
|
|
16 |
A |
970 |
919 |
22.13 |
|
|
|
17 |
A |
970 |
918 |
16.69 |
|
|
|
18 |
A |
923 |
874 |
37.87 |
|
|
|
19 |
A |
722 |
684 |
9.98 |
|
|
|
20 |
A |
688 |
651 |
9.24 |
|
|
|
21 |
A |
667 |
632 |
0.74 |
|
|
|
22 |
A |
337 |
319 |
5.44 |
|
|
|
23 |
A |
220 |
208 |
8.76 |
|
|
|
24 |
A |
10 |
10 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16334.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 15472.2 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 |
H |
0.273 |
|
|
|
2 |
C |
0.210 |
|
|
|
3 |
N |
-0.266 |
|
|
|
4 |
N |
-0.310 |
|
|
|
5 |
N |
-0.021 |
|
|
|
6 |
N |
-0.304 |
|
|
|
7 |
H |
0.254 |
|
|
|
8 |
H |
0.256 |
|
|
|
9 |
H |
0.254 |
|
|
|
10 |
C |
-0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.620 |
-1.566 |
-0.001 |
3.052 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.975 |
-4.460 |
0.000 |
y |
-4.460 |
-40.444 |
-0.000 |
z |
0.000 |
-0.000 |
-34.872 |
|
Traceless |
| x | y | z |
x |
9.683 |
-4.460 |
0.000 |
y |
-4.460 |
-9.021 |
-0.000 |
z |
0.000 |
-0.000 |
-0.663 |
|
Polar |
3z2-r2 | -1.325 |
x2-y2 | 12.470 |
xy | -4.460 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.883 |
-0.210 |
-0.000 |
y |
-0.210 |
5.816 |
0.000 |
z |
-0.000 |
0.000 |
3.018 |
<r2> (average value of r
2) Å
2
<r2> |
127.986 |
(<r2>)1/2 |
11.313 |