Vibrational Frequencies calculated at B1B95/CEP-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' |
3209 |
3071 |
4.23 |
|
|
|
2 |
A' |
3199 |
3062 |
13.96 |
|
|
|
3 |
A' |
3173 |
3037 |
12.69 |
|
|
|
4 |
A' |
3070 |
2938 |
14.16 |
|
|
|
5 |
A' |
2346 |
2245 |
37.42 |
|
|
|
6 |
A' |
1725 |
1651 |
21.86 |
|
|
|
7 |
A' |
1477 |
1414 |
19.65 |
|
|
|
8 |
A' |
1406 |
1345 |
3.09 |
|
|
|
9 |
A' |
1310 |
1254 |
0.66 |
|
|
|
10 |
A' |
1282 |
1227 |
0.68 |
|
|
|
11 |
A' |
1135 |
1086 |
0.13 |
|
|
|
12 |
A' |
1048 |
1003 |
6.61 |
|
|
|
13 |
A' |
905 |
867 |
9.73 |
|
|
|
14 |
A' |
548 |
525 |
0.03 |
|
|
|
15 |
A' |
383 |
366 |
1.04 |
|
|
|
16 |
A' |
169 |
162 |
3.30 |
|
|
|
17 |
A" |
3138 |
3003 |
17.33 |
|
|
|
18 |
A" |
1470 |
1407 |
13.29 |
|
|
|
19 |
A" |
1061 |
1016 |
4.78 |
|
|
|
20 |
A" |
998 |
956 |
58.76 |
|
|
|
21 |
A" |
816 |
781 |
0.50 |
|
|
|
22 |
A" |
487 |
467 |
3.48 |
|
|
|
23 |
A" |
196 |
187 |
1.96 |
|
|
|
24 |
A" |
170 |
163 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17359.6 cm
-1
Scaled (by 0.9572) Zero Point Vibrational Energy (zpe) 16616.6 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 B1B95/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.183 |
|
|
|
2 |
H |
0.159 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
C |
-0.451 |
|
|
|
5 |
H |
0.313 |
|
|
|
6 |
C |
-0.217 |
|
|
|
7 |
H |
0.315 |
|
|
|
8 |
C |
-0.198 |
|
|
|
9 |
N |
0.380 |
|
|
|
10 |
C |
-0.643 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.749 |
-0.598 |
0.000 |
4.786 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.816 |
0.745 |
0.000 |
y |
0.745 |
-26.417 |
0.000 |
z |
0.000 |
0.000 |
-30.442 |
|
Traceless |
| x | y | z |
x |
-9.386 |
0.745 |
0.000 |
y |
0.745 |
7.712 |
0.000 |
z |
0.000 |
0.000 |
1.675 |
|
Polar |
3z2-r2 | 3.349 |
x2-y2 | -11.398 |
xy | 0.745 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.190 |
-1.816 |
0.000 |
y |
-1.816 |
6.212 |
0.000 |
z |
0.000 |
0.000 |
4.049 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |