Vibrational Frequencies calculated at B3LYP/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 |
3202 |
3075 |
6.04 |
|
|
|
2 |
A |
3175 |
3048 |
11.01 |
|
|
|
3 |
A |
3144 |
3020 |
2.91 |
|
|
|
4 |
A |
3043 |
2922 |
10.80 |
|
|
|
5 |
A |
2341 |
2248 |
15.97 |
|
|
|
6 |
A |
1706 |
1638 |
15.21 |
|
|
|
7 |
A |
1510 |
1450 |
14.61 |
|
|
|
8 |
A |
1451 |
1393 |
5.09 |
|
|
|
9 |
A |
1419 |
1362 |
1.97 |
|
|
|
10 |
A |
1274 |
1223 |
0.28 |
|
|
|
11 |
A |
1136 |
1090 |
0.55 |
|
|
|
12 |
A |
977 |
938 |
13.74 |
|
|
|
13 |
A |
909 |
873 |
1.84 |
|
|
|
14 |
A |
669 |
643 |
1.80 |
|
|
|
15 |
A |
399 |
383 |
0.13 |
|
|
|
16 |
A |
160 |
154 |
4.76 |
|
|
|
17 |
A |
3091 |
2968 |
12.73 |
|
|
|
18 |
A |
1509 |
1449 |
8.33 |
|
|
|
19 |
A |
1079 |
1036 |
0.05 |
|
|
|
20 |
A |
990 |
950 |
0.68 |
|
|
|
21 |
A |
757 |
727 |
36.08 |
|
|
|
22 |
A |
536 |
514 |
1.39 |
|
|
|
23 |
A |
292 |
281 |
3.43 |
|
|
|
24 |
A |
157 |
151 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17461.6 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 16768.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.315 |
0.477 |
|
0.529 |
2 |
N |
-0.478 |
-0.484 |
|
-0.491 |
3 |
C |
-0.157 |
-0.366 |
|
-0.520 |
4 |
H |
0.182 |
0.169 |
|
0.220 |
5 |
C |
-0.051 |
0.048 |
|
0.160 |
6 |
H |
0.154 |
0.086 |
|
0.083 |
7 |
C |
-0.502 |
-0.084 |
|
-0.320 |
8 |
H |
0.188 |
0.060 |
|
0.124 |
9 |
H |
0.174 |
0.047 |
|
0.107 |
10 |
H |
0.174 |
0.047 |
|
0.107 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.995 |
1.169 |
0.000 |
4.163 |
CHELPG |
3.950 |
1.182 |
0.000 |
4.124 |
AIM |
|
|
|
|
ESP |
3.997 |
1.165 |
0.000 |
4.163 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.884 |
-2.455 |
0.000 |
y |
-2.455 |
-26.954 |
0.000 |
z |
0.000 |
0.000 |
-30.356 |
|
Traceless |
| x | y | z |
x |
-6.229 |
-2.455 |
0.000 |
y |
-2.455 |
5.666 |
0.000 |
z |
0.000 |
0.000 |
0.563 |
|
Polar |
3z2-r2 | 1.126 |
x2-y2 | -7.930 |
xy | -2.455 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.049 |
-0.041 |
0.000 |
y |
-0.041 |
6.260 |
0.000 |
z |
0.000 |
0.000 |
3.638 |
<r2> (average value of r
2) Å
2
<r2> |
126.659 |
(<r2>)1/2 |
11.254 |