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 |
A1 |
3079 |
2949 |
43.99 |
|
|
|
2 |
A1 |
2942 |
2817 |
156.27 |
|
|
|
3 |
A1 |
1496 |
1433 |
22.08 |
|
|
|
4 |
A1 |
1475 |
1413 |
0.49 |
|
|
|
5 |
A1 |
1206 |
1155 |
17.92 |
|
|
|
6 |
A1 |
858 |
822 |
19.19 |
|
|
|
7 |
A1 |
331 |
317 |
6.71 |
|
|
|
8 |
A2 |
3126 |
2993 |
0.00 |
|
|
|
9 |
A2 |
1482 |
1420 |
0.00 |
|
|
|
10 |
A2 |
1064 |
1019 |
0.00 |
|
|
|
11 |
A2 |
256 |
245 |
0.00 |
|
|
|
12 |
E |
3129 |
2997 |
39.77 |
|
|
|
12 |
E |
3129 |
2997 |
39.73 |
|
|
|
13 |
E |
3077 |
2947 |
30.63 |
|
|
|
13 |
E |
3077 |
2947 |
30.73 |
|
|
|
14 |
E |
2930 |
2806 |
46.93 |
|
|
|
14 |
E |
2930 |
2806 |
46.98 |
|
|
|
15 |
E |
1507 |
1444 |
7.85 |
|
|
|
15 |
E |
1507 |
1444 |
7.85 |
|
|
|
16 |
E |
1473 |
1411 |
9.22 |
|
|
|
16 |
E |
1473 |
1411 |
9.19 |
|
|
|
17 |
E |
1431 |
1371 |
1.54 |
|
|
|
17 |
E |
1431 |
1371 |
1.53 |
|
|
|
18 |
E |
1320 |
1264 |
14.93 |
|
|
|
18 |
E |
1320 |
1264 |
14.95 |
|
|
|
19 |
E |
1119 |
1071 |
10.56 |
|
|
|
19 |
E |
1119 |
1071 |
10.56 |
|
|
|
20 |
E |
1077 |
1032 |
15.13 |
|
|
|
20 |
E |
1077 |
1032 |
15.12 |
|
|
|
21 |
E |
411 |
394 |
0.01 |
|
|
|
21 |
E |
411 |
394 |
0.01 |
|
|
|
22 |
E |
267 |
256 |
0.51 |
|
|
|
22 |
E |
267 |
256 |
0.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26398.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 25282.2 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 |
N |
-0.098 |
|
|
|
2 |
C |
-0.316 |
|
|
|
3 |
C |
-0.316 |
|
|
|
4 |
C |
-0.316 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.096 |
|
|
|
8 |
H |
0.126 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
11 |
H |
0.126 |
|
|
|
12 |
H |
0.126 |
|
|
|
13 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.499 |
0.499 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.912 |
0.000 |
0.000 |
y |
0.000 |
-25.912 |
0.000 |
z |
0.000 |
0.000 |
-28.960 |
|
Traceless |
| x | y | z |
x |
1.524 |
0.000 |
0.000 |
y |
0.000 |
1.524 |
0.000 |
z |
0.000 |
0.000 |
-3.047 |
|
Polar |
3z2-r2 | -6.095 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.662 |
0.000 |
0.000 |
y |
0.000 |
6.661 |
0.000 |
z |
0.000 |
0.000 |
5.588 |
<r2> (average value of r
2) Å
2
<r2> |
89.385 |
(<r2>)1/2 |
9.454 |