Vibrational Frequencies calculated at PBEPBE/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 |
3518 |
3470 |
5.09 |
|
|
|
2 |
A |
3424 |
3377 |
0.58 |
|
|
|
3 |
A |
3074 |
3031 |
6.43 |
|
|
|
4 |
A |
3028 |
2987 |
21.01 |
|
|
|
5 |
A |
2975 |
2934 |
8.21 |
|
|
|
6 |
A |
2960 |
2920 |
205.28 |
|
|
|
7 |
A |
2935 |
2895 |
689.42 |
|
|
|
8 |
A |
1808 |
1783 |
348.14 |
|
|
|
9 |
A |
1610 |
1588 |
26.53 |
|
|
|
10 |
A |
1490 |
1470 |
196.08 |
|
|
|
11 |
A |
1471 |
1451 |
23.12 |
|
|
|
12 |
A |
1423 |
1404 |
6.71 |
|
|
|
13 |
A |
1373 |
1354 |
12.24 |
|
|
|
14 |
A |
1320 |
1302 |
13.31 |
|
|
|
15 |
A |
1275 |
1257 |
2.50 |
|
|
|
16 |
A |
1253 |
1236 |
25.01 |
|
|
|
17 |
A |
1212 |
1195 |
70.51 |
|
|
|
18 |
A |
1112 |
1097 |
5.76 |
|
|
|
19 |
A |
1055 |
1041 |
8.67 |
|
|
|
20 |
A |
1029 |
1015 |
68.07 |
|
|
|
21 |
A |
994 |
981 |
21.15 |
|
|
|
22 |
A |
933 |
921 |
0.70 |
|
|
|
23 |
A |
897 |
885 |
27.20 |
|
|
|
24 |
A |
843 |
832 |
38.03 |
|
|
|
25 |
A |
788 |
778 |
19.40 |
|
|
|
26 |
A |
669 |
660 |
9.54 |
|
|
|
27 |
A |
557 |
549 |
1.92 |
|
|
|
28 |
A |
479 |
472 |
10.04 |
|
|
|
29 |
A |
407 |
401 |
11.71 |
|
|
|
30 |
A |
333 |
328 |
6.46 |
|
|
|
31 |
A |
296 |
292 |
12.65 |
|
|
|
32 |
A |
201 |
198 |
4.03 |
|
|
|
33 |
A |
91 |
90 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23415.8 cm
-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 23095.0 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.629 |
|
|
|
2 |
C |
-0.136 |
|
|
|
3 |
C |
-0.320 |
|
|
|
4 |
C |
0.526 |
|
|
|
5 |
O |
-0.470 |
|
|
|
6 |
O |
-0.434 |
|
|
|
7 |
H |
0.273 |
|
|
|
8 |
H |
0.270 |
|
|
|
9 |
H |
0.124 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.155 |
|
|
|
12 |
H |
0.145 |
|
|
|
13 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.524 |
-1.132 |
0.584 |
6.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.692 |
1.892 |
-0.106 |
y |
1.892 |
-36.848 |
0.138 |
z |
-0.106 |
0.138 |
-33.238 |
|
Traceless |
| x | y | z |
x |
-2.650 |
1.892 |
-0.106 |
y |
1.892 |
-1.383 |
0.138 |
z |
-0.106 |
0.138 |
4.032 |
|
Polar |
3z2-r2 | 8.065 |
x2-y2 | -0.845 |
xy | 1.892 |
xz | -0.106 |
yz | 0.138 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.391 |
0.456 |
0.106 |
y |
0.456 |
6.688 |
-0.026 |
z |
0.106 |
-0.026 |
5.333 |
<r2> (average value of r
2) Å
2
<r2> |
172.353 |
(<r2>)1/2 |
13.128 |