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' |
3157 |
3046 |
7.90 |
|
|
|
2 |
A' |
3057 |
2950 |
5.85 |
|
|
|
3 |
A' |
2978 |
2874 |
22.00 |
|
|
|
4 |
A' |
1669 |
1610 |
0.45 |
|
|
|
5 |
A' |
1536 |
1482 |
10.58 |
|
|
|
6 |
A' |
1436 |
1386 |
6.99 |
|
|
|
7 |
A' |
1285 |
1240 |
0.93 |
|
|
|
8 |
A' |
1062 |
1025 |
11.40 |
|
|
|
9 |
A' |
892 |
861 |
2.43 |
|
|
|
10 |
A' |
426 |
411 |
15.05 |
|
|
|
11 |
A" |
3113 |
3004 |
9.52 |
|
|
|
12 |
A" |
1550 |
1496 |
12.87 |
|
|
|
13 |
A" |
1101 |
1062 |
0.05 |
|
|
|
14 |
A" |
770 |
743 |
18.32 |
|
|
|
15 |
A" |
187 |
181 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12109.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 11684.6 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 |
C |
0.020 |
|
|
|
2 |
C |
-0.607 |
|
|
|
3 |
N |
-0.295 |
|
|
|
4 |
H |
0.218 |
|
|
|
5 |
H |
0.225 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.620 |
-0.443 |
0.000 |
2.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.429 |
-1.219 |
0.000 |
y |
-1.219 |
-17.349 |
0.000 |
z |
0.000 |
0.000 |
-18.744 |
|
Traceless |
| x | y | z |
x |
-3.383 |
-1.219 |
0.000 |
y |
-1.219 |
2.738 |
0.000 |
z |
0.000 |
0.000 |
0.645 |
|
Polar |
3z2-r2 | 1.290 |
x2-y2 | -4.080 |
xy | -1.219 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.549 |
0.298 |
0.000 |
y |
0.298 |
3.465 |
0.000 |
z |
0.000 |
0.000 |
2.371 |
<r2> (average value of r
2) Å
2
<r2> |
46.828 |
(<r2>)1/2 |
6.843 |