Vibrational Frequencies calculated at mPW1PW91/6-31+G**
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' |
3726 |
3547 |
92.57 |
|
|
|
2 |
A' |
3319 |
3159 |
0.13 |
|
|
|
3 |
A' |
3301 |
3142 |
1.28 |
|
|
|
4 |
A' |
3290 |
3131 |
2.44 |
|
|
|
5 |
A' |
1594 |
1517 |
6.92 |
|
|
|
6 |
A' |
1514 |
1441 |
6.91 |
|
|
|
7 |
A' |
1459 |
1388 |
15.93 |
|
|
|
8 |
A' |
1414 |
1346 |
2.90 |
|
|
|
9 |
A' |
1303 |
1240 |
4.03 |
|
|
|
10 |
A' |
1210 |
1152 |
3.00 |
|
|
|
11 |
A' |
1166 |
1110 |
20.40 |
|
|
|
12 |
A' |
1073 |
1021 |
39.53 |
|
|
|
13 |
A' |
1068 |
1017 |
11.04 |
|
|
|
14 |
A' |
946 |
900 |
3.49 |
|
|
|
15 |
A' |
923 |
878 |
8.64 |
|
|
|
16 |
A" |
904 |
860 |
6.13 |
|
|
|
17 |
A" |
852 |
811 |
9.11 |
|
|
|
18 |
A" |
761 |
725 |
110.89 |
|
|
|
19 |
A" |
697 |
663 |
21.95 |
|
|
|
20 |
A" |
639 |
609 |
0.01 |
|
|
|
21 |
A" |
554 |
527 |
61.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15856.5 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15092.2 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.179 |
|
|
|
2 |
C |
-0.252 |
|
|
|
3 |
H |
0.168 |
|
|
|
4 |
C |
0.035 |
|
|
|
5 |
H |
0.166 |
|
|
|
6 |
C |
-0.258 |
|
|
|
7 |
N |
-0.165 |
|
|
|
8 |
H |
0.338 |
|
|
|
9 |
N |
-0.212 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.256 |
0.850 |
0.000 |
2.410 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.993 |
2.713 |
0.000 |
y |
2.713 |
-22.037 |
0.000 |
z |
0.000 |
0.000 |
-32.384 |
|
Traceless |
| x | y | z |
x |
-2.783 |
2.713 |
0.000 |
y |
2.713 |
9.152 |
0.000 |
z |
0.000 |
0.000 |
-6.369 |
|
Polar |
3z2-r2 | -12.738 |
x2-y2 | -7.957 |
xy | 2.713 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
79.970 |
(<r2>)1/2 |
8.943 |