Vibrational Frequencies calculated at B3LYPultrafine/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' |
3452 |
3307 |
4.01 |
|
|
|
2 |
A' |
3128 |
2996 |
61.51 |
|
|
|
3 |
A' |
3107 |
2976 |
54.25 |
|
|
|
4 |
A' |
3045 |
2917 |
3.42 |
|
|
|
5 |
A' |
2926 |
2803 |
89.48 |
|
|
|
6 |
A' |
1696 |
1625 |
29.97 |
|
|
|
7 |
A' |
1540 |
1475 |
4.33 |
|
|
|
8 |
A' |
1526 |
1462 |
3.54 |
|
|
|
9 |
A' |
1444 |
1384 |
10.81 |
|
|
|
10 |
A' |
1397 |
1338 |
23.09 |
|
|
|
11 |
A' |
1218 |
1167 |
5.34 |
|
|
|
12 |
A' |
1173 |
1124 |
20.55 |
|
|
|
13 |
A' |
1008 |
965 |
6.34 |
|
|
|
14 |
A' |
881 |
844 |
127.76 |
|
|
|
15 |
A' |
823 |
789 |
2.33 |
|
|
|
16 |
A' |
476 |
456 |
11.45 |
|
|
|
17 |
A' |
365 |
349 |
0.12 |
|
|
|
18 |
A' |
268 |
256 |
0.22 |
|
|
|
19 |
A" |
3536 |
3388 |
2.10 |
|
|
|
20 |
A" |
3122 |
2990 |
0.31 |
|
|
|
21 |
A" |
3104 |
2974 |
20.62 |
|
|
|
22 |
A" |
3040 |
2913 |
45.87 |
|
|
|
23 |
A" |
1520 |
1456 |
0.05 |
|
|
|
24 |
A" |
1517 |
1453 |
0.38 |
|
|
|
25 |
A" |
1439 |
1378 |
15.15 |
|
|
|
26 |
A" |
1411 |
1352 |
0.64 |
|
|
|
27 |
A" |
1283 |
1229 |
0.03 |
|
|
|
28 |
A" |
1045 |
1001 |
1.49 |
|
|
|
29 |
A" |
972 |
932 |
0.22 |
|
|
|
30 |
A" |
942 |
902 |
0.24 |
|
|
|
31 |
A" |
404 |
387 |
6.55 |
|
|
|
32 |
A" |
301 |
288 |
40.31 |
|
|
|
33 |
A" |
222 |
212 |
6.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26664.1 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 25544.2 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.044 |
|
|
|
2 |
N |
-0.713 |
|
|
|
3 |
H |
0.103 |
|
|
|
4 |
C |
-0.433 |
|
|
|
5 |
C |
-0.433 |
|
|
|
6 |
H |
0.290 |
|
|
|
7 |
H |
0.290 |
|
|
|
8 |
H |
0.155 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.138 |
|
|
|
11 |
H |
0.138 |
|
|
|
12 |
H |
0.133 |
|
|
|
13 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.994 |
0.917 |
0.000 |
1.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.847 |
-0.511 |
0.000 |
y |
-0.511 |
-24.347 |
0.000 |
z |
0.000 |
0.000 |
-26.239 |
|
Traceless |
| x | y | z |
x |
-4.554 |
-0.511 |
0.000 |
y |
-0.511 |
3.696 |
0.000 |
z |
0.000 |
0.000 |
0.858 |
|
Polar |
3z2-r2 | 1.717 |
x2-y2 | -5.500 |
xy | -0.511 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.595 |
-0.496 |
0.000 |
y |
-0.496 |
5.979 |
0.000 |
z |
0.000 |
0.000 |
6.366 |
<r2> (average value of r
2) Å
2
<r2> |
93.564 |
(<r2>)1/2 |
9.673 |