Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3124 |
3063 |
19.99 |
|
|
|
2 |
A' |
3116 |
3055 |
1.03 |
|
|
|
3 |
A' |
3079 |
3018 |
13.55 |
|
|
|
4 |
A' |
2981 |
2922 |
18.82 |
|
|
|
5 |
A' |
2261 |
2217 |
17.92 |
|
|
|
6 |
A' |
1670 |
1637 |
20.38 |
|
|
|
7 |
A' |
1484 |
1455 |
16.26 |
|
|
|
8 |
A' |
1407 |
1380 |
1.08 |
|
|
|
9 |
A' |
1318 |
1292 |
0.45 |
|
|
|
10 |
A' |
1300 |
1275 |
1.16 |
|
|
|
11 |
A' |
1121 |
1099 |
0.18 |
|
|
|
12 |
A' |
1032 |
1012 |
6.28 |
|
|
|
13 |
A' |
903 |
885 |
8.04 |
|
|
|
14 |
A' |
548 |
538 |
0.01 |
|
|
|
15 |
A' |
388 |
381 |
1.35 |
|
|
|
16 |
A' |
169 |
166 |
3.74 |
|
|
|
17 |
A" |
3034 |
2974 |
15.59 |
|
|
|
18 |
A" |
1474 |
1445 |
7.84 |
|
|
|
19 |
A" |
1048 |
1028 |
0.00 |
|
|
|
20 |
A" |
965 |
946 |
34.33 |
|
|
|
21 |
A" |
776 |
760 |
1.26 |
|
|
|
22 |
A" |
485 |
476 |
5.41 |
|
|
|
23 |
A" |
191 |
187 |
1.90 |
|
|
|
24 |
A" |
165 |
161 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17018.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16685.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.172 |
|
|
|
2 |
H |
0.181 |
|
|
|
3 |
H |
0.181 |
|
|
|
4 |
C |
-0.508 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
C |
-0.058 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
C |
-0.161 |
|
|
|
9 |
N |
-0.471 |
|
|
|
10 |
C |
0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.536 |
-0.662 |
0.000 |
4.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.572 |
0.906 |
0.000 |
y |
0.906 |
-26.861 |
0.000 |
z |
0.000 |
0.000 |
-30.249 |
|
Traceless |
| x | y | z |
x |
-9.017 |
0.906 |
0.000 |
y |
0.906 |
7.050 |
0.000 |
z |
0.000 |
0.000 |
1.968 |
|
Polar |
3z2-r2 | 3.936 |
x2-y2 | -10.711 |
xy | 0.906 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.311 |
-1.839 |
0.000 |
y |
-1.839 |
6.281 |
0.000 |
z |
0.000 |
0.000 |
3.714 |
<r2> (average value of r
2) Å
2
<r2> |
152.730 |
(<r2>)1/2 |
12.358 |