Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3152 |
3018 |
31.08 |
|
|
|
2 |
A' |
3094 |
2963 |
24.26 |
|
|
|
3 |
A' |
3003 |
2876 |
58.36 |
|
|
|
4 |
A' |
2989 |
2863 |
42.52 |
|
|
|
5 |
A' |
1775 |
1700 |
19.09 |
|
|
|
6 |
A' |
1509 |
1445 |
19.05 |
|
|
|
7 |
A' |
1474 |
1411 |
2.80 |
|
|
|
8 |
A' |
1429 |
1369 |
1.77 |
|
|
|
9 |
A' |
1241 |
1189 |
17.68 |
|
|
|
10 |
A' |
1123 |
1076 |
0.33 |
|
|
|
11 |
A' |
994 |
952 |
12.34 |
|
|
|
12 |
A' |
481 |
460 |
6.14 |
|
|
|
13 |
A" |
3117 |
2986 |
14.52 |
|
|
|
14 |
A" |
1472 |
1410 |
3.84 |
|
|
|
15 |
A" |
1142 |
1094 |
0.25 |
|
|
|
16 |
A" |
1063 |
1018 |
15.44 |
|
|
|
17 |
A" |
701 |
672 |
1.07 |
|
|
|
18 |
A" |
227 |
217 |
7.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14993.6 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 14359.4 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.317 |
|
|
|
2 |
N |
-0.114 |
|
|
|
3 |
C |
-0.193 |
|
|
|
4 |
H |
0.106 |
|
|
|
5 |
H |
0.144 |
|
|
|
6 |
H |
0.144 |
|
|
|
7 |
H |
0.102 |
|
|
|
8 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.309 |
-1.332 |
0.000 |
1.368 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.183 |
0.587 |
0.000 |
y |
0.587 |
-20.432 |
0.000 |
z |
0.000 |
0.000 |
-19.321 |
|
Traceless |
| x | y | z |
x |
3.693 |
0.587 |
0.000 |
y |
0.587 |
-2.680 |
0.000 |
z |
0.000 |
0.000 |
-1.014 |
|
Polar |
3z2-r2 | -2.027 |
x2-y2 | 4.249 |
xy | 0.587 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.099 |
0.155 |
0.000 |
y |
0.155 |
4.120 |
0.000 |
z |
0.000 |
0.000 |
2.997 |
<r2> (average value of r
2) Å
2
<r2> |
47.892 |
(<r2>)1/2 |
6.920 |