Vibrational Frequencies calculated at B2PLYP/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' |
3178 |
3017 |
18.34 |
71.56 |
0.72 |
0.84 |
2 |
A' |
3099 |
2942 |
18.71 |
54.52 |
0.03 |
0.05 |
3 |
A' |
3096 |
2939 |
5.27 |
148.77 |
0.06 |
0.11 |
4 |
A' |
2307 |
2190 |
1.75 |
48.19 |
0.28 |
0.44 |
5 |
A' |
1554 |
1475 |
5.22 |
10.02 |
0.73 |
0.85 |
6 |
A' |
1524 |
1447 |
4.03 |
19.16 |
0.72 |
0.84 |
7 |
A' |
1462 |
1388 |
1.07 |
2.65 |
0.67 |
0.80 |
8 |
A' |
1386 |
1316 |
3.49 |
5.81 |
0.61 |
0.76 |
9 |
A' |
1118 |
1061 |
4.46 |
3.19 |
0.16 |
0.27 |
10 |
A' |
1037 |
984 |
0.46 |
5.77 |
0.49 |
0.66 |
11 |
A' |
853 |
810 |
0.26 |
5.08 |
0.18 |
0.31 |
12 |
A' |
544 |
517 |
0.93 |
1.78 |
0.40 |
0.57 |
13 |
A' |
212 |
201 |
4.11 |
2.83 |
0.73 |
0.84 |
14 |
A" |
3185 |
3023 |
17.78 |
29.97 |
0.75 |
0.86 |
15 |
A" |
3136 |
2977 |
2.16 |
90.47 |
0.75 |
0.86 |
16 |
A" |
1547 |
1468 |
6.76 |
19.20 |
0.75 |
0.86 |
17 |
A" |
1318 |
1251 |
0.01 |
8.74 |
0.75 |
0.86 |
18 |
A" |
1143 |
1085 |
0.25 |
0.19 |
0.75 |
0.86 |
19 |
A" |
808 |
767 |
3.67 |
0.31 |
0.75 |
0.86 |
20 |
A" |
390 |
371 |
0.36 |
3.29 |
0.75 |
0.86 |
21 |
A" |
230 |
218 |
1.07 |
0.67 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 16564.1 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 15722.6 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 B2PLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.460 |
|
|
|
2 |
C |
-0.356 |
|
|
|
3 |
C |
0.312 |
|
|
|
4 |
N |
-0.427 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
H |
0.203 |
|
|
|
9 |
H |
0.203 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.191 |
3.203 |
0.000 |
3.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.964 |
-3.719 |
-0.008 |
y |
-3.719 |
-27.477 |
-0.006 |
z |
-0.008 |
-0.006 |
-23.694 |
|
Traceless |
| x | y | z |
x |
-1.378 |
-3.719 |
-0.008 |
y |
-3.719 |
-2.148 |
-0.006 |
z |
-0.008 |
-0.006 |
3.526 |
|
Polar |
3z2-r2 | 7.052 |
x2-y2 | 0.513 |
xy | -3.719 |
xz | -0.008 |
yz | -0.006 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.121 |
1.190 |
0.000 |
y |
1.190 |
5.697 |
0.000 |
z |
0.000 |
0.000 |
3.940 |
<r2> (average value of r
2) Å
2
<r2> |
88.529 |
(<r2>)1/2 |
9.409 |