Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
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 |
3503 |
3372 |
0.85 |
|
|
|
2 |
A |
3235 |
3114 |
18.25 |
|
|
|
3 |
A |
3143 |
3026 |
7.15 |
|
|
|
4 |
A |
3073 |
2958 |
53.92 |
|
|
|
5 |
A |
1662 |
1600 |
21.98 |
|
|
|
6 |
A |
1508 |
1452 |
16.89 |
|
|
|
7 |
A |
1409 |
1356 |
30.06 |
|
|
|
8 |
A |
1242 |
1196 |
2.01 |
|
|
|
9 |
A |
1178 |
1134 |
6.00 |
|
|
|
10 |
A |
1050 |
1011 |
20.95 |
|
|
|
11 |
A |
1006 |
969 |
1.08 |
|
|
|
12 |
A |
834 |
803 |
41.77 |
|
|
|
13 |
A |
793 |
763 |
133.75 |
|
|
|
14 |
A |
768 |
740 |
5.82 |
|
|
|
15 |
A |
411 |
395 |
6.49 |
|
|
|
16 |
A |
3591 |
3457 |
2.03 |
|
|
|
17 |
A |
3223 |
3102 |
0.26 |
|
|
|
18 |
A |
3139 |
3021 |
23.06 |
|
|
|
19 |
A |
1460 |
1406 |
1.61 |
|
|
|
20 |
A |
1257 |
1210 |
1.70 |
|
|
|
21 |
A |
1197 |
1152 |
0.28 |
|
|
|
22 |
A |
1128 |
1086 |
1.00 |
|
|
|
23 |
A |
1071 |
1031 |
2.39 |
|
|
|
24 |
A |
895 |
862 |
9.73 |
|
|
|
25 |
A |
843 |
812 |
5.23 |
|
|
|
26 |
A |
397 |
382 |
6.66 |
|
|
|
27 |
A |
274 |
264 |
35.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21644.3 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 20837.0 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 B3LYPultrafine/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
H |
0.128 |
|
|
|
3 |
N |
-0.581 |
|
|
|
4 |
C |
-0.218 |
|
|
|
5 |
C |
-0.218 |
|
|
|
6 |
H |
0.284 |
|
|
|
7 |
H |
0.284 |
|
|
|
8 |
H |
0.143 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.157 |
|
|
|
11 |
H |
0.157 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.848 |
1.041 |
0.000 |
1.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.529 |
0.786 |
0.020 |
y |
0.786 |
-23.904 |
0.002 |
z |
0.020 |
0.002 |
-25.094 |
|
Traceless |
| x | y | z |
x |
-3.030 |
0.786 |
0.020 |
y |
0.786 |
2.408 |
0.002 |
z |
0.020 |
0.002 |
0.622 |
|
Polar |
3z2-r2 | 1.245 |
x2-y2 | -3.625 |
xy | 0.786 |
xz | 0.020 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.177 |
0.404 |
0.001 |
y |
0.404 |
6.786 |
0.001 |
z |
0.001 |
0.001 |
6.331 |
<r2> (average value of r
2) Å
2
<r2> |
78.306 |
(<r2>)1/2 |
8.849 |