Vibrational Frequencies calculated at B97D3/daug-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' |
3230 |
3230 |
0.34 |
134.92 |
0.10 |
0.19 |
2 |
A' |
3206 |
3206 |
0.08 |
66.38 |
0.61 |
0.76 |
3 |
A' |
3182 |
3182 |
1.77 |
94.99 |
0.36 |
0.53 |
4 |
A' |
1547 |
1547 |
9.49 |
5.30 |
0.01 |
0.01 |
5 |
A' |
1418 |
1418 |
27.44 |
33.82 |
0.23 |
0.37 |
6 |
A' |
1361 |
1361 |
3.92 |
6.01 |
0.02 |
0.04 |
7 |
A' |
1211 |
1211 |
4.08 |
19.51 |
0.07 |
0.13 |
8 |
A' |
1116 |
1116 |
20.18 |
6.47 |
0.26 |
0.41 |
9 |
A' |
1092 |
1092 |
8.29 |
10.93 |
0.04 |
0.08 |
10 |
A' |
1020 |
1020 |
10.03 |
2.49 |
0.71 |
0.83 |
11 |
A' |
917 |
917 |
7.64 |
2.52 |
0.73 |
0.84 |
12 |
A' |
898 |
898 |
1.13 |
0.46 |
0.58 |
0.73 |
13 |
A' |
803 |
803 |
19.75 |
6.03 |
0.12 |
0.21 |
14 |
A" |
882 |
882 |
5.87 |
0.23 |
0.75 |
0.86 |
15 |
A" |
841 |
841 |
0.33 |
0.57 |
0.75 |
0.86 |
16 |
A" |
759 |
759 |
61.35 |
0.12 |
0.75 |
0.86 |
17 |
A" |
631 |
631 |
2.61 |
0.15 |
0.75 |
0.86 |
18 |
A" |
595 |
595 |
11.77 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12353.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12353.6 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.105 |
|
|
|
2 |
C |
0.149 |
|
|
|
3 |
C |
-0.898 |
|
|
|
4 |
N |
-0.788 |
|
|
|
5 |
O |
-0.755 |
|
|
|
6 |
H |
0.390 |
|
|
|
7 |
H |
0.910 |
|
|
|
8 |
H |
0.886 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.524 |
1.482 |
0.000 |
2.927 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.690 |
-2.648 |
0.000 |
y |
-2.648 |
-25.398 |
0.000 |
z |
0.000 |
0.000 |
-30.139 |
|
Traceless |
| x | y | z |
x |
-0.922 |
-2.648 |
0.000 |
y |
-2.648 |
4.017 |
0.000 |
z |
0.000 |
0.000 |
-3.095 |
|
Polar |
3z2-r2 | -6.190 |
x2-y2 | -3.293 |
xy | -2.648 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.355 |
-0.052 |
0.000 |
y |
-0.052 |
8.126 |
0.000 |
z |
0.000 |
0.000 |
4.630 |
<r2> (average value of r
2) Å
2
<r2> |
77.499 |
(<r2>)1/2 |
8.803 |