Vibrational Frequencies calculated at B97D3/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' |
3065 |
3022 |
38.54 |
|
|
|
2 |
A' |
3012 |
2970 |
28.70 |
|
|
|
3 |
A' |
2911 |
2870 |
117.37 |
|
|
|
4 |
A' |
2903 |
2862 |
34.27 |
|
|
|
5 |
A' |
1685 |
1662 |
15.82 |
|
|
|
6 |
A' |
1476 |
1455 |
20.31 |
|
|
|
7 |
A' |
1446 |
1425 |
2.39 |
|
|
|
8 |
A' |
1399 |
1379 |
2.26 |
|
|
|
9 |
A' |
1208 |
1192 |
17.73 |
|
|
|
10 |
A' |
1099 |
1084 |
0.19 |
|
|
|
11 |
A' |
932 |
919 |
14.05 |
|
|
|
12 |
A' |
469 |
462 |
6.38 |
|
|
|
13 |
A" |
3031 |
2989 |
19.05 |
|
|
|
14 |
A" |
1445 |
1425 |
4.24 |
|
|
|
15 |
A" |
1117 |
1101 |
0.64 |
|
|
|
16 |
A" |
1027 |
1013 |
17.36 |
|
|
|
17 |
A" |
682 |
672 |
1.36 |
|
|
|
18 |
A" |
211 |
208 |
7.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14558.5 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 14354.6 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.127 |
|
|
|
2 |
N |
-0.153 |
|
|
|
3 |
C |
-0.085 |
|
|
|
4 |
H |
0.042 |
|
|
|
5 |
H |
0.092 |
|
|
|
6 |
H |
0.092 |
|
|
|
7 |
H |
0.040 |
|
|
|
8 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.300 |
-1.318 |
0.000 |
1.352 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.591 |
0.672 |
0.000 |
y |
0.672 |
-21.059 |
0.000 |
z |
0.000 |
0.000 |
-19.720 |
|
Traceless |
| x | y | z |
x |
3.798 |
0.672 |
0.000 |
y |
0.672 |
-2.904 |
0.000 |
z |
0.000 |
0.000 |
-0.895 |
|
Polar |
3z2-r2 | -1.789 |
x2-y2 | 4.468 |
xy | 0.672 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.830 |
0.162 |
0.000 |
y |
0.162 |
4.875 |
0.000 |
z |
0.000 |
0.000 |
3.571 |
<r2> (average value of r
2) Å
2
<r2> |
48.685 |
(<r2>)1/2 |
6.977 |