Vibrational Frequencies calculated at B97D3/cc-pVDZ
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' |
3405 |
3376 |
57.90 |
586.57 |
0.31 |
0.48 |
2 |
A' |
2270 |
2250 |
4.39 |
214.34 |
0.12 |
0.21 |
3 |
A' |
2110 |
2092 |
429.08 |
7.70 |
0.29 |
0.45 |
4 |
A' |
1300 |
1289 |
7.18 |
37.40 |
0.21 |
0.35 |
5 |
A' |
883 |
876 |
382.64 |
9.98 |
0.69 |
0.82 |
6 |
A' |
646 |
640 |
1.64 |
16.90 |
0.10 |
0.17 |
7 |
A' |
580 |
575 |
6.21 |
4.38 |
0.69 |
0.82 |
8 |
A' |
570 |
565 |
0.63 |
0.37 |
0.55 |
0.71 |
9 |
A' |
413 |
409 |
20.82 |
1.29 |
0.30 |
0.46 |
10 |
A' |
168 |
167 |
5.29 |
0.25 |
0.67 |
0.80 |
11 |
A' |
129 |
128 |
6.80 |
8.86 |
0.73 |
0.84 |
12 |
A" |
2256 |
2237 |
19.32 |
175.07 |
0.75 |
0.86 |
13 |
A" |
1195 |
1185 |
1.70 |
5.73 |
0.75 |
0.86 |
14 |
A" |
706 |
700 |
73.94 |
2.45 |
0.75 |
0.86 |
15 |
A" |
606 |
601 |
2.19 |
0.31 |
0.75 |
0.86 |
16 |
A" |
400 |
397 |
7.38 |
4.04 |
0.75 |
0.86 |
17 |
A" |
371 |
368 |
0.14 |
0.33 |
0.75 |
0.86 |
18 |
A" |
125 |
124 |
0.01 |
10.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9066.8 cm
-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 8989.8 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.031 |
|
|
|
2 |
C |
0.174 |
|
|
|
3 |
N |
-0.093 |
|
|
|
4 |
C |
-0.008 |
|
|
|
5 |
C |
-0.008 |
|
|
|
6 |
N |
-0.094 |
|
|
|
7 |
N |
-0.094 |
|
|
|
8 |
H |
0.156 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.273 |
5.024 |
0.000 |
5.183 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.500 |
-4.297 |
0.000 |
y |
-4.297 |
-34.005 |
0.000 |
z |
0.000 |
0.000 |
-50.674 |
|
Traceless |
| x | y | z |
x |
4.839 |
-4.297 |
0.000 |
y |
-4.297 |
10.082 |
0.000 |
z |
0.000 |
0.000 |
-14.921 |
|
Polar |
3z2-r2 | -29.842 |
x2-y2 | -3.495 |
xy | -4.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.860 |
-0.067 |
0.000 |
y |
-0.067 |
12.253 |
0.000 |
z |
0.000 |
0.000 |
9.489 |
<r2> (average value of r
2) Å
2
<r2> |
212.603 |
(<r2>)1/2 |
14.581 |