Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3589 |
3538 |
25.81 |
|
|
|
2 |
A |
3216 |
3170 |
7.79 |
|
|
|
3 |
A |
3184 |
3139 |
8.58 |
|
|
|
4 |
A |
3094 |
3050 |
7.21 |
|
|
|
5 |
A |
3019 |
2976 |
28.13 |
|
|
|
6 |
A |
2971 |
2929 |
45.68 |
|
|
|
7 |
A |
1554 |
1532 |
37.37 |
|
|
|
8 |
A |
1484 |
1462 |
1.51 |
|
|
|
9 |
A |
1462 |
1441 |
2.68 |
|
|
|
10 |
A |
1457 |
1436 |
7.53 |
|
|
|
11 |
A |
1398 |
1378 |
37.81 |
|
|
|
12 |
A |
1383 |
1364 |
0.12 |
|
|
|
13 |
A |
1350 |
1330 |
0.44 |
|
|
|
14 |
A |
1244 |
1226 |
16.06 |
|
|
|
15 |
A |
1154 |
1138 |
4.91 |
|
|
|
16 |
A |
1108 |
1092 |
2.38 |
|
|
|
17 |
A |
1074 |
1059 |
22.28 |
|
|
|
18 |
A |
1037 |
1022 |
0.88 |
|
|
|
19 |
A |
985 |
971 |
11.34 |
|
|
|
20 |
A |
943 |
930 |
2.44 |
|
|
|
21 |
A |
917 |
904 |
3.24 |
|
|
|
22 |
A |
818 |
807 |
12.00 |
|
|
|
23 |
A |
695 |
685 |
35.37 |
|
|
|
24 |
A |
673 |
663 |
1.01 |
|
|
|
25 |
A |
668 |
658 |
12.70 |
|
|
|
26 |
A |
627 |
618 |
13.50 |
|
|
|
27 |
A |
501 |
493 |
64.57 |
|
|
|
28 |
A |
340 |
335 |
4.83 |
|
|
|
29 |
A |
238 |
235 |
5.61 |
|
|
|
30 |
A |
66 |
65 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21123.9 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 20821.8 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.283 |
|
|
|
2 |
H |
0.121 |
|
|
|
3 |
H |
0.141 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
N |
-0.348 |
|
|
|
6 |
H |
0.219 |
|
|
|
7 |
C |
0.228 |
|
|
|
8 |
N |
-0.315 |
|
|
|
9 |
C |
-0.074 |
|
|
|
10 |
H |
0.089 |
|
|
|
11 |
C |
0.005 |
|
|
|
12 |
H |
0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.533 |
3.493 |
0.000 |
3.533 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.855 |
0.561 |
0.001 |
y |
0.561 |
-33.960 |
-0.001 |
z |
0.001 |
-0.001 |
-37.723 |
|
Traceless |
| x | y | z |
x |
4.986 |
0.561 |
0.001 |
y |
0.561 |
0.329 |
-0.001 |
z |
0.001 |
-0.001 |
-5.316 |
|
Polar |
3z2-r2 | -10.632 |
x2-y2 | 3.105 |
xy | 0.561 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.848 |
0.061 |
0.000 |
y |
0.061 |
8.625 |
-0.000 |
z |
0.000 |
-0.000 |
4.908 |
<r2> (average value of r
2) Å
2
<r2> |
140.026 |
(<r2>)1/2 |
11.833 |