Vibrational Frequencies calculated at B3LYP/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 |
3508 |
3385 |
5.52 |
|
|
|
2 |
A |
3411 |
3291 |
0.66 |
|
|
|
3 |
A |
3149 |
3038 |
5.09 |
|
|
|
4 |
A |
3121 |
3012 |
24.37 |
|
|
|
5 |
A |
3077 |
2969 |
9.03 |
|
|
|
6 |
A |
3056 |
2948 |
13.40 |
|
|
|
7 |
A |
2829 |
2730 |
333.66 |
|
|
|
8 |
A |
1808 |
1745 |
270.90 |
|
|
|
9 |
A |
1707 |
1647 |
36.83 |
|
|
|
10 |
A |
1566 |
1511 |
10.01 |
|
|
|
11 |
A |
1556 |
1501 |
9.51 |
|
|
|
12 |
A |
1477 |
1425 |
411.92 |
|
|
|
13 |
A |
1455 |
1404 |
9.10 |
|
|
|
14 |
A |
1394 |
1345 |
19.41 |
|
|
|
15 |
A |
1334 |
1288 |
5.18 |
|
|
|
16 |
A |
1246 |
1202 |
2.24 |
|
|
|
17 |
A |
1196 |
1154 |
27.50 |
|
|
|
18 |
A |
1145 |
1105 |
27.58 |
|
|
|
19 |
A |
1087 |
1049 |
68.32 |
|
|
|
20 |
A |
1065 |
1028 |
58.89 |
|
|
|
21 |
A |
1036 |
1000 |
10.96 |
|
|
|
22 |
A |
950 |
917 |
50.99 |
|
|
|
23 |
A |
831 |
802 |
110.58 |
|
|
|
24 |
A |
781 |
754 |
8.37 |
|
|
|
25 |
A |
724 |
699 |
3.42 |
|
|
|
26 |
A |
576 |
556 |
1.66 |
|
|
|
27 |
A |
525 |
506 |
0.31 |
|
|
|
28 |
A |
416 |
401 |
15.05 |
|
|
|
29 |
A |
377 |
364 |
13.63 |
|
|
|
30 |
A |
334 |
322 |
14.17 |
|
|
|
31 |
A |
278 |
268 |
12.99 |
|
|
|
32 |
A |
241 |
233 |
0.86 |
|
|
|
33 |
A |
86 |
83 |
2.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23670.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 22839.8 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.692 |
|
|
|
2 |
C |
-0.551 |
|
|
|
3 |
C |
-0.216 |
|
|
|
4 |
C |
0.691 |
|
|
|
5 |
O |
-0.577 |
|
|
|
6 |
O |
-0.491 |
|
|
|
7 |
H |
0.298 |
|
|
|
8 |
H |
0.299 |
|
|
|
9 |
H |
0.235 |
|
|
|
10 |
H |
0.194 |
|
|
|
11 |
H |
0.245 |
|
|
|
12 |
H |
0.189 |
|
|
|
13 |
H |
0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.656 |
2.003 |
0.420 |
6.015 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.211 |
1.098 |
-0.508 |
y |
1.098 |
-36.669 |
0.238 |
z |
-0.508 |
0.238 |
-33.118 |
|
Traceless |
| x | y | z |
x |
-4.317 |
1.098 |
-0.508 |
y |
1.098 |
-0.505 |
0.238 |
z |
-0.508 |
0.238 |
4.823 |
|
Polar |
3z2-r2 | 9.645 |
x2-y2 | -2.541 |
xy | 1.098 |
xz | -0.508 |
yz | 0.238 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.106 |
0.436 |
0.130 |
y |
0.436 |
6.738 |
-0.098 |
z |
0.130 |
-0.098 |
4.540 |
<r2> (average value of r
2) Å
2
<r2> |
163.967 |
(<r2>)1/2 |
12.805 |