Vibrational Frequencies calculated at PBEPBE/6-311G*
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 |
3506 |
3469 |
2.91 |
|
|
|
2 |
A |
3417 |
3381 |
0.22 |
|
|
|
3 |
A |
3166 |
3133 |
251.49 |
|
|
|
4 |
A |
3073 |
3041 |
7.19 |
|
|
|
5 |
A |
3041 |
3010 |
31.79 |
|
|
|
6 |
A |
2976 |
2945 |
26.43 |
|
|
|
7 |
A |
2970 |
2939 |
5.30 |
|
|
|
8 |
A |
1803 |
1784 |
276.01 |
|
|
|
9 |
A |
1659 |
1641 |
40.40 |
|
|
|
10 |
A |
1467 |
1452 |
15.35 |
|
|
|
11 |
A |
1457 |
1441 |
6.65 |
|
|
|
12 |
A |
1428 |
1413 |
378.37 |
|
|
|
13 |
A |
1366 |
1352 |
18.17 |
|
|
|
14 |
A |
1354 |
1340 |
4.41 |
|
|
|
15 |
A |
1274 |
1261 |
4.67 |
|
|
|
16 |
A |
1201 |
1188 |
5.48 |
|
|
|
17 |
A |
1179 |
1166 |
21.47 |
|
|
|
18 |
A |
1119 |
1107 |
8.38 |
|
|
|
19 |
A |
1069 |
1058 |
49.06 |
|
|
|
20 |
A |
994 |
984 |
3.45 |
|
|
|
21 |
A |
939 |
929 |
84.49 |
|
|
|
22 |
A |
909 |
899 |
46.67 |
|
|
|
23 |
A |
852 |
843 |
88.80 |
|
|
|
24 |
A |
779 |
771 |
6.34 |
|
|
|
25 |
A |
715 |
708 |
6.03 |
|
|
|
26 |
A |
553 |
548 |
3.68 |
|
|
|
27 |
A |
514 |
509 |
0.58 |
|
|
|
28 |
A |
399 |
395 |
5.72 |
|
|
|
29 |
A |
366 |
362 |
17.68 |
|
|
|
30 |
A |
316 |
313 |
13.22 |
|
|
|
31 |
A |
267 |
264 |
11.06 |
|
|
|
32 |
A |
222 |
220 |
0.35 |
|
|
|
33 |
A |
78 |
78 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23212.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 22971.5 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.782 |
|
|
|
2 |
C |
-0.632 |
|
|
|
3 |
C |
-0.260 |
|
|
|
4 |
C |
0.431 |
|
|
|
5 |
O |
-0.453 |
|
|
|
6 |
O |
-0.305 |
|
|
|
7 |
H |
0.337 |
|
|
|
8 |
H |
0.344 |
|
|
|
9 |
H |
0.249 |
|
|
|
10 |
H |
0.216 |
|
|
|
11 |
H |
0.252 |
|
|
|
12 |
H |
0.212 |
|
|
|
13 |
H |
0.392 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.959 |
2.126 |
0.319 |
5.405 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.364 |
0.312 |
-0.313 |
y |
0.312 |
-37.618 |
-0.055 |
z |
-0.313 |
-0.055 |
-33.853 |
|
Traceless |
| x | y | z |
x |
-3.628 |
0.312 |
-0.313 |
y |
0.312 |
-1.010 |
-0.055 |
z |
-0.313 |
-0.055 |
4.638 |
|
Polar |
3z2-r2 | 9.276 |
x2-y2 | -1.746 |
xy | 0.312 |
xz | -0.313 |
yz | -0.055 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.607 |
0.154 |
0.092 |
y |
0.154 |
8.042 |
-0.061 |
z |
0.092 |
-0.061 |
5.632 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |