Vibrational Frequencies calculated at mPW1PW91/3-21G
| 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' |
3495 |
3337 |
0.28 |
|
|
|
| 2 |
A' |
3143 |
3000 |
32.38 |
|
|
|
| 3 |
A' |
3090 |
2950 |
51.07 |
|
|
|
| 4 |
A' |
2959 |
2825 |
147.15 |
|
|
|
| 5 |
A' |
1596 |
1524 |
2.02 |
|
|
|
| 6 |
A' |
1564 |
1493 |
17.60 |
|
|
|
| 7 |
A' |
1513 |
1445 |
1.88 |
|
|
|
| 8 |
A' |
1283 |
1225 |
1.61 |
|
|
|
| 9 |
A' |
1198 |
1143 |
0.69 |
|
|
|
| 10 |
A' |
953 |
909 |
0.68 |
|
|
|
| 11 |
A' |
698 |
667 |
151.20 |
|
|
|
| 12 |
A' |
379 |
362 |
15.49 |
|
|
|
| 13 |
A' |
257 |
245 |
4.53 |
|
|
|
| 14 |
A" |
3142 |
2999 |
20.30 |
|
|
|
| 15 |
A" |
3090 |
2950 |
20.71 |
|
|
|
| 16 |
A" |
2952 |
2818 |
43.32 |
|
|
|
| 17 |
A" |
1587 |
1515 |
11.36 |
|
|
|
| 18 |
A" |
1554 |
1483 |
10.00 |
|
|
|
| 19 |
A" |
1524 |
1455 |
4.34 |
|
|
|
| 20 |
A" |
1486 |
1419 |
0.11 |
|
|
|
| 21 |
A" |
1175 |
1121 |
29.19 |
|
|
|
| 22 |
A" |
1126 |
1074 |
0.67 |
|
|
|
| 23 |
A" |
1054 |
1006 |
12.67 |
|
|
|
| 24 |
A" |
257 |
245 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20536.6 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 19604.3 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 mPW1PW91/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.601 |
|
|
|
| 2 |
H |
0.288 |
|
|
|
| 3 |
C |
-0.460 |
|
|
|
| 4 |
C |
-0.460 |
|
|
|
| 5 |
H |
0.177 |
|
|
|
| 6 |
H |
0.177 |
|
|
|
| 7 |
H |
0.222 |
|
|
|
| 8 |
H |
0.222 |
|
|
|
| 9 |
H |
0.218 |
|
|
|
| 10 |
H |
0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.023 |
-0.392 |
0.000 |
1.095 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.765 |
-2.242 |
0.000 |
| y |
-2.242 |
-20.701 |
0.000 |
| z |
0.000 |
0.000 |
-18.978 |
|
| Traceless |
| | x | y | z |
| x |
-0.925 |
-2.242 |
0.000 |
| y |
-2.242 |
-0.830 |
0.000 |
| z |
0.000 |
0.000 |
1.755 |
|
| Polar |
| 3z2-r2 | 3.511 |
| x2-y2 | -0.064 |
| xy | -2.242 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
57.584 |
| (<r2>)1/2 |
7.588 |