Vibrational Frequencies calculated at B97D3/aug-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 |
3522 |
3522 |
0.89 |
|
|
|
2 |
A |
3419 |
3419 |
0.23 |
|
|
|
3 |
A |
3092 |
3092 |
0.08 |
|
|
|
4 |
A |
1703 |
1703 |
0.48 |
|
|
|
5 |
A |
1595 |
1595 |
16.42 |
|
|
|
6 |
A |
1299 |
1299 |
0.52 |
|
|
|
7 |
A |
1249 |
1249 |
0.01 |
|
|
|
8 |
A |
1011 |
1011 |
0.26 |
|
|
|
9 |
A |
891 |
891 |
70.50 |
|
|
|
10 |
A |
776 |
776 |
109.80 |
|
|
|
11 |
A |
542 |
542 |
1.24 |
|
|
|
12 |
A |
322 |
322 |
2.31 |
|
|
|
13 |
A |
239 |
239 |
16.07 |
|
|
|
14 |
B |
3521 |
3521 |
2.37 |
|
|
|
15 |
B |
3417 |
3417 |
1.70 |
|
|
|
16 |
B |
3096 |
3096 |
57.05 |
|
|
|
17 |
B |
1602 |
1602 |
41.09 |
|
|
|
18 |
B |
1356 |
1356 |
10.39 |
|
|
|
19 |
B |
1147 |
1147 |
113.94 |
|
|
|
20 |
B |
1101 |
1101 |
2.03 |
|
|
|
21 |
B |
768 |
768 |
93.46 |
|
|
|
22 |
B |
721 |
721 |
271.02 |
|
|
|
23 |
B |
345 |
345 |
35.65 |
|
|
|
24 |
B |
251 |
251 |
85.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18493.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18493.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.871 |
|
|
|
2 |
C |
0.871 |
|
|
|
3 |
N |
-0.207 |
|
|
|
4 |
N |
-0.207 |
|
|
|
5 |
H |
-0.568 |
|
|
|
6 |
H |
-0.568 |
|
|
|
7 |
H |
-0.050 |
|
|
|
8 |
H |
-0.050 |
|
|
|
9 |
H |
-0.047 |
|
|
|
10 |
H |
-0.047 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.952 |
1.952 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.296 |
-1.423 |
0.000 |
y |
-1.423 |
-23.470 |
0.000 |
z |
0.000 |
0.000 |
-28.989 |
|
Traceless |
| x | y | z |
x |
4.933 |
-1.423 |
0.000 |
y |
-1.423 |
1.673 |
0.000 |
z |
0.000 |
0.000 |
-6.606 |
|
Polar |
3z2-r2 | -13.212 |
x2-y2 | 2.174 |
xy | -1.423 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.599 |
-0.082 |
0.000 |
y |
-0.082 |
10.776 |
0.000 |
z |
0.000 |
0.000 |
5.536 |
<r2> (average value of r
2) Å
2
<r2> |
99.321 |
(<r2>)1/2 |
9.966 |