Vibrational Frequencies calculated at M06-2X/6-31G*
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 |
3235 |
3063 |
2.14 |
|
|
|
2 |
A |
3191 |
3022 |
8.29 |
|
|
|
3 |
A |
3171 |
3003 |
18.62 |
|
|
|
4 |
A |
3160 |
2992 |
20.53 |
|
|
|
5 |
A |
3133 |
2967 |
0.47 |
|
|
|
6 |
A |
3082 |
2918 |
24.89 |
|
|
|
7 |
A |
3078 |
2915 |
9.13 |
|
|
|
8 |
A |
2417 |
2288 |
17.56 |
|
|
|
9 |
A |
1744 |
1651 |
16.05 |
|
|
|
10 |
A |
1535 |
1454 |
6.30 |
|
|
|
11 |
A |
1530 |
1449 |
7.42 |
|
|
|
12 |
A |
1511 |
1431 |
4.49 |
|
|
|
13 |
A |
1438 |
1362 |
1.70 |
|
|
|
14 |
A |
1431 |
1355 |
0.31 |
|
|
|
15 |
A |
1351 |
1280 |
1.68 |
|
|
|
16 |
A |
1310 |
1240 |
0.01 |
|
|
|
17 |
A |
1260 |
1193 |
0.48 |
|
|
|
18 |
A |
1155 |
1094 |
0.68 |
|
|
|
19 |
A |
1105 |
1047 |
3.36 |
|
|
|
20 |
A |
1053 |
997 |
3.41 |
|
|
|
21 |
A |
1013 |
959 |
1.16 |
|
|
|
22 |
A |
977 |
925 |
4.30 |
|
|
|
23 |
A |
883 |
836 |
3.77 |
|
|
|
24 |
A |
814 |
771 |
5.76 |
|
|
|
25 |
A |
777 |
736 |
37.87 |
|
|
|
26 |
A |
674 |
638 |
1.88 |
|
|
|
27 |
A |
583 |
552 |
0.66 |
|
|
|
28 |
A |
412 |
390 |
0.26 |
|
|
|
29 |
A |
374 |
355 |
0.06 |
|
|
|
30 |
A |
240 |
227 |
0.85 |
|
|
|
31 |
A |
209 |
198 |
3.01 |
|
|
|
32 |
A |
154 |
145 |
4.57 |
|
|
|
33 |
A |
37 |
35 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24016.2 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 22743.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.289 |
|
|
|
2 |
N |
-0.468 |
|
|
|
3 |
C |
-0.176 |
|
|
|
4 |
H |
0.214 |
|
|
|
5 |
C |
-0.086 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
C |
-0.358 |
|
|
|
8 |
H |
0.194 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
C |
-0.485 |
|
|
|
11 |
H |
0.178 |
|
|
|
12 |
H |
0.163 |
|
|
|
13 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.214 |
2.535 |
-0.014 |
4.094 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.755 |
-5.397 |
1.139 |
y |
-5.397 |
-35.733 |
-0.752 |
z |
1.139 |
-0.752 |
-36.752 |
|
Traceless |
| x | y | z |
x |
-5.512 |
-5.397 |
1.139 |
y |
-5.397 |
3.521 |
-0.752 |
z |
1.139 |
-0.752 |
1.991 |
|
Polar |
3z2-r2 | 3.983 |
x2-y2 | -6.022 |
xy | -5.397 |
xz | 1.139 |
yz | -0.752 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.008 |
1.072 |
0.607 |
y |
1.072 |
8.016 |
-0.351 |
z |
0.607 |
-0.351 |
5.353 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |