Vibrational Frequencies calculated at HF/Def2TZVPP
| 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' |
3767 |
3414 |
0.96 |
|
|
|
| 2 |
A' |
3227 |
2925 |
57.02 |
|
|
|
| 3 |
A' |
3187 |
2889 |
63.54 |
|
|
|
| 4 |
A' |
3093 |
2803 |
159.42 |
|
|
|
| 5 |
A' |
1634 |
1481 |
2.77 |
|
|
|
| 6 |
A' |
1618 |
1467 |
9.92 |
|
|
|
| 7 |
A' |
1596 |
1447 |
1.30 |
|
|
|
| 8 |
A' |
1377 |
1248 |
0.61 |
|
|
|
| 9 |
A' |
1294 |
1173 |
14.56 |
|
|
|
| 10 |
A' |
1001 |
908 |
6.53 |
|
|
|
| 11 |
A' |
830 |
752 |
114.03 |
|
|
|
| 12 |
A' |
411 |
372 |
6.20 |
|
|
|
| 13 |
A' |
279 |
253 |
2.60 |
|
|
|
| 14 |
A" |
3225 |
2923 |
39.68 |
|
|
|
| 15 |
A" |
3184 |
2886 |
34.88 |
|
|
|
| 16 |
A" |
3086 |
2797 |
41.35 |
|
|
|
| 17 |
A" |
1642 |
1488 |
17.53 |
|
|
|
| 18 |
A" |
1611 |
1460 |
0.12 |
|
|
|
| 19 |
A" |
1602 |
1452 |
7.24 |
|
|
|
| 20 |
A" |
1565 |
1419 |
3.33 |
|
|
|
| 21 |
A" |
1267 |
1148 |
39.67 |
|
|
|
| 22 |
A" |
1188 |
1077 |
0.52 |
|
|
|
| 23 |
A" |
1120 |
1015 |
8.27 |
|
|
|
| 24 |
A" |
232 |
210 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21516.9 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19502.9 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 HF/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.319 |
|
|
|
| 2 |
H |
0.120 |
|
|
|
| 3 |
C |
-0.058 |
|
|
|
| 4 |
C |
-0.058 |
|
|
|
| 5 |
H |
0.041 |
|
|
|
| 6 |
H |
0.041 |
|
|
|
| 7 |
H |
0.055 |
|
|
|
| 8 |
H |
0.055 |
|
|
|
| 9 |
H |
0.062 |
|
|
|
| 10 |
H |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.950 |
-0.372 |
0.000 |
1.020 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.867 |
-2.081 |
0.000 |
| y |
-2.081 |
-21.307 |
0.000 |
| z |
0.000 |
0.000 |
-19.858 |
|
| Traceless |
| | x | y | z |
| x |
-0.285 |
-2.081 |
0.000 |
| y |
-2.081 |
-0.944 |
0.000 |
| z |
0.000 |
0.000 |
1.229 |
|
| Polar |
| 3z2-r2 | 2.457 |
| x2-y2 | 0.440 |
| xy | -2.081 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.555 |
-0.048 |
0.000 |
| y |
-0.048 |
4.748 |
0.000 |
| z |
0.000 |
0.000 |
5.499 |
<r2> (average value of r
2) Å
2
| <r2> |
56.807 |
| (<r2>)1/2 |
7.537 |