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 |
3276 |
3147 |
1.27 |
|
|
|
2 |
A |
3267 |
3139 |
8.34 |
|
|
|
3 |
A |
3255 |
3128 |
5.56 |
|
|
|
4 |
A |
3245 |
3118 |
2.30 |
|
|
|
5 |
A |
3142 |
3019 |
13.05 |
|
|
|
6 |
A |
3110 |
2988 |
23.14 |
|
|
|
7 |
A |
3039 |
2920 |
63.98 |
|
|
|
8 |
A |
1576 |
1514 |
0.88 |
|
|
|
9 |
A |
1555 |
1494 |
35.19 |
|
|
|
10 |
A |
1527 |
1467 |
5.54 |
|
|
|
11 |
A |
1503 |
1444 |
11.44 |
|
|
|
12 |
A |
1463 |
1406 |
16.42 |
|
|
|
13 |
A |
1440 |
1383 |
7.75 |
|
|
|
14 |
A |
1415 |
1360 |
0.11 |
|
|
|
15 |
A |
1330 |
1278 |
44.86 |
|
|
|
16 |
A |
1304 |
1252 |
0.30 |
|
|
|
17 |
A |
1149 |
1104 |
5.91 |
|
|
|
18 |
A |
1117 |
1073 |
25.44 |
|
|
|
19 |
A |
1114 |
1070 |
9.27 |
|
|
|
20 |
A |
1086 |
1043 |
0.41 |
|
|
|
21 |
A |
1069 |
1027 |
5.27 |
|
|
|
22 |
A |
988 |
949 |
8.60 |
|
|
|
23 |
A |
886 |
851 |
0.01 |
|
|
|
24 |
A |
869 |
835 |
0.09 |
|
|
|
25 |
A |
812 |
780 |
0.18 |
|
|
|
26 |
A |
732 |
704 |
80.50 |
|
|
|
27 |
A |
676 |
650 |
4.87 |
|
|
|
28 |
A |
675 |
649 |
0.03 |
|
|
|
29 |
A |
626 |
602 |
0.00 |
|
|
|
30 |
A |
616 |
592 |
6.20 |
|
|
|
31 |
A |
359 |
345 |
0.56 |
|
|
|
32 |
A |
187 |
180 |
3.38 |
|
|
|
33 |
A |
90 |
86 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24247.5 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 23297.0 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 B3LYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.176 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
H |
0.126 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
C |
-0.142 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
C |
-0.142 |
|
|
|
8 |
H |
0.074 |
|
|
|
9 |
C |
0.073 |
|
|
|
10 |
H |
0.090 |
|
|
|
11 |
C |
0.073 |
|
|
|
12 |
H |
0.090 |
|
|
|
13 |
N |
-0.396 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.090 |
0.000 |
0.010 |
2.090 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.434 |
-0.000 |
0.082 |
y |
-0.000 |
-32.929 |
0.000 |
z |
0.082 |
0.000 |
-38.929 |
|
Traceless |
| x | y | z |
x |
4.495 |
-0.000 |
0.082 |
y |
-0.000 |
2.252 |
0.000 |
z |
0.082 |
0.000 |
-6.747 |
|
Polar |
3z2-r2 | -13.494 |
x2-y2 | 1.495 |
xy | -0.000 |
xz | 0.082 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.555 |
0.000 |
-0.012 |
y |
0.000 |
9.059 |
-0.001 |
z |
-0.012 |
-0.001 |
4.181 |
<r2> (average value of r
2) Å
2
<r2> |
143.329 |
(<r2>)1/2 |
11.972 |