Vibrational Frequencies calculated at B1B95/cc-pVTZ
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' |
3373 |
3229 |
1.65 |
|
|
|
2 |
A' |
3364 |
3220 |
20.92 |
|
|
|
3 |
A' |
1812 |
1734 |
6.67 |
|
|
|
4 |
A' |
1386 |
1326 |
14.59 |
|
|
|
5 |
A' |
1093 |
1046 |
6.07 |
|
|
|
6 |
A' |
913 |
874 |
26.62 |
|
|
|
7 |
A' |
581 |
556 |
74.06 |
|
|
|
8 |
A" |
3309 |
3167 |
13.44 |
|
|
|
9 |
A" |
1175 |
1125 |
40.73 |
|
|
|
10 |
A" |
986 |
944 |
16.81 |
|
|
|
11 |
A" |
786 |
752 |
4.98 |
|
|
|
12 |
A" |
602 |
576 |
4.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9690.2 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9274.5 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.263 |
|
|
|
2 |
C |
-0.076 |
|
|
|
3 |
C |
-0.076 |
|
|
|
4 |
H |
0.140 |
|
|
|
5 |
H |
0.138 |
|
|
|
6 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.106 |
-1.575 |
0.000 |
1.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.427 |
2.239 |
0.000 |
y |
2.239 |
-19.291 |
0.000 |
z |
0.000 |
0.000 |
-14.161 |
|
Traceless |
| x | y | z |
x |
-1.701 |
2.239 |
0.000 |
y |
2.239 |
-2.997 |
0.000 |
z |
0.000 |
0.000 |
4.698 |
|
Polar |
3z2-r2 | 9.395 |
x2-y2 | 0.864 |
xy | 2.239 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.011 |
0.304 |
0.000 |
y |
0.304 |
4.220 |
0.000 |
z |
0.000 |
0.000 |
4.851 |
<r2> (average value of r
2) Å
2
<r2> |
33.052 |
(<r2>)1/2 |
5.749 |