Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
| 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' |
3464 |
3419 |
0.15 |
|
|
|
| 2 |
A' |
3042 |
3002 |
38.05 |
|
|
|
| 3 |
A' |
2990 |
2951 |
50.98 |
|
|
|
| 4 |
A' |
2865 |
2828 |
186.03 |
|
|
|
| 5 |
A' |
1487 |
1468 |
2.75 |
|
|
|
| 6 |
A' |
1465 |
1445 |
11.25 |
|
|
|
| 7 |
A' |
1438 |
1419 |
0.42 |
|
|
|
| 8 |
A' |
1242 |
1225 |
0.11 |
|
|
|
| 9 |
A' |
1160 |
1145 |
7.05 |
|
|
|
| 10 |
A' |
919 |
907 |
2.46 |
|
|
|
| 11 |
A' |
750 |
741 |
107.34 |
|
|
|
| 12 |
A' |
379 |
374 |
5.34 |
|
|
|
| 13 |
A' |
258 |
255 |
2.12 |
|
|
|
| 14 |
A" |
3041 |
3002 |
29.45 |
|
|
|
| 15 |
A" |
2990 |
2952 |
28.45 |
|
|
|
| 16 |
A" |
2860 |
2823 |
60.39 |
|
|
|
| 17 |
A" |
1487 |
1467 |
11.60 |
|
|
|
| 18 |
A" |
1457 |
1438 |
3.46 |
|
|
|
| 19 |
A" |
1444 |
1425 |
4.42 |
|
|
|
| 20 |
A" |
1411 |
1393 |
2.79 |
|
|
|
| 21 |
A" |
1133 |
1118 |
32.12 |
|
|
|
| 22 |
A" |
1077 |
1063 |
0.07 |
|
|
|
| 23 |
A" |
1014 |
1001 |
9.73 |
|
|
|
| 24 |
A" |
227 |
224 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19798.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19541.3 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 B97D3/6-311+G(3df,2p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.736 |
|
|
|
| 2 |
H |
0.170 |
|
|
|
| 3 |
C |
-0.020 |
|
|
|
| 4 |
C |
-0.020 |
|
|
|
| 5 |
H |
0.095 |
|
|
|
| 6 |
H |
0.095 |
|
|
|
| 7 |
H |
0.106 |
|
|
|
| 8 |
H |
0.106 |
|
|
|
| 9 |
H |
0.102 |
|
|
|
| 10 |
H |
0.102 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.893 |
-0.334 |
0.000 |
0.953 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.082 |
-2.194 |
0.000 |
| y |
-2.194 |
-21.758 |
0.000 |
| z |
0.000 |
0.000 |
-20.097 |
|
| Traceless |
| | x | y | z |
| x |
-0.154 |
-2.194 |
0.000 |
| y |
-2.194 |
-1.168 |
0.000 |
| z |
0.000 |
0.000 |
1.323 |
|
| Polar |
| 3z2-r2 | 2.645 |
| x2-y2 | 0.676 |
| xy | -2.194 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.208 |
0.156 |
0.000 |
| y |
0.156 |
5.707 |
0.000 |
| z |
0.000 |
0.000 |
6.508 |
<r2> (average value of r
2) Å
2
| <r2> |
57.681 |
| (<r2>)1/2 |
7.595 |