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 |
3643 |
3572 |
22.37 |
|
|
|
2 |
A |
3514 |
3445 |
24.02 |
|
|
|
3 |
A |
3207 |
3144 |
6.30 |
|
|
|
4 |
A |
3119 |
3058 |
11.36 |
|
|
|
5 |
A |
3097 |
3037 |
21.22 |
|
|
|
6 |
A |
1748 |
1714 |
192.82 |
|
|
|
7 |
A |
1664 |
1631 |
29.36 |
|
|
|
8 |
A |
1617 |
1585 |
92.75 |
|
|
|
9 |
A |
1426 |
1398 |
64.72 |
|
|
|
10 |
A |
1338 |
1312 |
38.23 |
|
|
|
11 |
A |
1270 |
1245 |
100.86 |
|
|
|
12 |
A |
1099 |
1077 |
6.62 |
|
|
|
13 |
A |
1023 |
1003 |
4.71 |
|
|
|
14 |
A |
994 |
974 |
27.02 |
|
|
|
15 |
A |
945 |
926 |
15.42 |
|
|
|
16 |
A |
803 |
787 |
7.52 |
|
|
|
17 |
A |
788 |
773 |
22.34 |
|
|
|
18 |
A |
610 |
598 |
19.56 |
|
|
|
19 |
A |
591 |
580 |
4.66 |
|
|
|
20 |
A |
462 |
453 |
4.70 |
|
|
|
21 |
A |
451 |
442 |
16.47 |
|
|
|
22 |
A |
275 |
270 |
8.54 |
|
|
|
23 |
A |
257 |
252 |
228.29 |
|
|
|
24 |
A |
113 |
110 |
11.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17026.9 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 16693.2 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.139 |
|
|
|
2 |
C |
0.553 |
|
|
|
3 |
N |
-0.739 |
|
|
|
4 |
O |
-0.495 |
|
|
|
5 |
C |
-0.316 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.339 |
|
|
|
8 |
H |
0.330 |
|
|
|
9 |
H |
0.185 |
|
|
|
10 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.421 |
-3.360 |
0.549 |
3.431 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.720 |
2.823 |
-1.118 |
y |
2.823 |
-29.601 |
-0.564 |
z |
-1.118 |
-0.564 |
-31.134 |
|
Traceless |
| x | y | z |
x |
8.647 |
2.823 |
-1.118 |
y |
2.823 |
-3.174 |
-0.564 |
z |
-1.118 |
-0.564 |
-5.473 |
|
Polar |
3z2-r2 | -10.946 |
x2-y2 | 7.881 |
xy | 2.823 |
xz | -1.118 |
yz | -0.564 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.018 |
0.767 |
0.014 |
y |
0.767 |
6.573 |
0.029 |
z |
0.014 |
0.029 |
2.514 |
<r2> (average value of r
2) Å
2
<r2> |
116.283 |
(<r2>)1/2 |
10.783 |