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' |
3191 |
3056 |
7.84 |
|
|
|
2 |
A' |
3184 |
3049 |
3.32 |
|
|
|
3 |
A' |
3150 |
3017 |
7.92 |
|
|
|
4 |
A' |
3047 |
2918 |
10.15 |
|
|
|
5 |
A' |
2362 |
2262 |
21.82 |
|
|
|
6 |
A' |
1724 |
1651 |
23.75 |
|
|
|
7 |
A' |
1477 |
1414 |
16.06 |
|
|
|
8 |
A' |
1400 |
1340 |
1.56 |
|
|
|
9 |
A' |
1326 |
1270 |
0.59 |
|
|
|
10 |
A' |
1301 |
1246 |
1.07 |
|
|
|
11 |
A' |
1135 |
1087 |
0.11 |
|
|
|
12 |
A' |
1052 |
1007 |
6.63 |
|
|
|
13 |
A' |
907 |
869 |
7.68 |
|
|
|
14 |
A' |
567 |
543 |
0.14 |
|
|
|
15 |
A' |
396 |
379 |
1.77 |
|
|
|
16 |
A' |
175 |
167 |
4.30 |
|
|
|
17 |
A" |
3110 |
2979 |
7.20 |
|
|
|
18 |
A" |
1467 |
1405 |
7.39 |
|
|
|
19 |
A" |
1064 |
1019 |
0.87 |
|
|
|
20 |
A" |
996 |
954 |
30.03 |
|
|
|
21 |
A" |
813 |
779 |
0.99 |
|
|
|
22 |
A" |
510 |
488 |
5.31 |
|
|
|
23 |
A" |
206 |
197 |
1.72 |
|
|
|
24 |
A" |
176 |
169 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17367.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 16632.8 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 |
H |
0.143 |
|
|
|
2 |
H |
0.157 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
C |
-0.453 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
C |
-0.023 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
C |
-0.209 |
|
|
|
9 |
N |
-0.338 |
|
|
|
10 |
C |
0.283 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.557 |
-0.639 |
0.000 |
4.602 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.526 |
0.872 |
0.000 |
y |
0.872 |
-26.753 |
0.000 |
z |
0.000 |
0.000 |
-30.065 |
|
Traceless |
| x | y | z |
x |
-9.117 |
0.872 |
0.000 |
y |
0.872 |
7.042 |
0.000 |
z |
0.000 |
0.000 |
2.075 |
|
Polar |
3z2-r2 | 4.149 |
x2-y2 | -10.772 |
xy | 0.872 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.950 |
-1.697 |
0.000 |
y |
-1.697 |
6.409 |
0.000 |
z |
0.000 |
0.000 |
4.161 |
<r2> (average value of r
2) Å
2
<r2> |
150.338 |
(<r2>)1/2 |
12.261 |