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 |
3561 |
3491 |
2.61 |
|
|
|
2 |
A |
3456 |
3388 |
2.12 |
|
|
|
3 |
A |
3204 |
3141 |
20.59 |
|
|
|
4 |
A |
3115 |
3054 |
6.34 |
|
|
|
5 |
A |
3108 |
3047 |
23.94 |
|
|
|
6 |
A |
1702 |
1668 |
118.01 |
|
|
|
7 |
A |
1653 |
1621 |
22.71 |
|
|
|
8 |
A |
1443 |
1415 |
1.87 |
|
|
|
9 |
A |
1325 |
1299 |
9.42 |
|
|
|
10 |
A |
1282 |
1257 |
24.89 |
|
|
|
11 |
A |
1072 |
1051 |
9.07 |
|
|
|
12 |
A |
975 |
956 |
21.51 |
|
|
|
13 |
A |
947 |
929 |
2.80 |
|
|
|
14 |
A |
756 |
741 |
75.66 |
|
|
|
15 |
A |
727 |
712 |
118.05 |
|
|
|
16 |
A |
629 |
617 |
182.86 |
|
|
|
17 |
A |
465 |
456 |
4.25 |
|
|
|
18 |
A |
358 |
351 |
50.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14887.8 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 14596.0 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 |
-0.390 |
|
|
|
2 |
C |
0.065 |
|
|
|
3 |
N |
-0.703 |
|
|
|
4 |
H |
0.122 |
|
|
|
5 |
H |
0.137 |
|
|
|
6 |
H |
0.137 |
|
|
|
7 |
H |
0.316 |
|
|
|
8 |
H |
0.316 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.186 |
-0.093 |
1.135 |
1.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.105 |
0.312 |
-2.314 |
y |
0.312 |
-16.147 |
-0.138 |
z |
-2.314 |
-0.138 |
-21.693 |
|
Traceless |
| x | y | z |
x |
1.815 |
0.312 |
-2.314 |
y |
0.312 |
3.252 |
-0.138 |
z |
-2.314 |
-0.138 |
-5.067 |
|
Polar |
3z2-r2 | -10.134 |
x2-y2 | -0.958 |
xy | 0.312 |
xz | -2.314 |
yz | -0.138 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.458 |
-0.424 |
-0.062 |
y |
-0.424 |
4.301 |
0.007 |
z |
-0.062 |
0.007 |
1.887 |
<r2> (average value of r
2) Å
2
<r2> |
50.011 |
(<r2>)1/2 |
7.072 |