Vibrational Frequencies calculated at mPW1PW91/cc-pVTZ
| 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' |
3573 |
3427 |
0.28 |
|
|
|
| 2 |
A' |
3121 |
2994 |
33.04 |
|
|
|
| 3 |
A' |
3069 |
2944 |
50.51 |
|
|
|
| 4 |
A' |
2955 |
2835 |
148.88 |
|
|
|
| 5 |
A' |
1519 |
1457 |
2.77 |
|
|
|
| 6 |
A' |
1495 |
1434 |
11.93 |
|
|
|
| 7 |
A' |
1469 |
1409 |
1.11 |
|
|
|
| 8 |
A' |
1273 |
1221 |
0.02 |
|
|
|
| 9 |
A' |
1190 |
1142 |
7.91 |
|
|
|
| 10 |
A' |
962 |
923 |
4.95 |
|
|
|
| 11 |
A' |
774 |
743 |
111.06 |
|
|
|
| 12 |
A' |
378 |
362 |
5.99 |
|
|
|
| 13 |
A' |
258 |
247 |
2.40 |
|
|
|
| 14 |
A" |
3120 |
2993 |
24.28 |
|
|
|
| 15 |
A" |
3070 |
2945 |
22.12 |
|
|
|
| 16 |
A" |
2952 |
2831 |
48.81 |
|
|
|
| 17 |
A" |
1522 |
1460 |
13.99 |
|
|
|
| 18 |
A" |
1488 |
1428 |
2.37 |
|
|
|
| 19 |
A" |
1477 |
1417 |
6.12 |
|
|
|
| 20 |
A" |
1440 |
1382 |
1.48 |
|
|
|
| 21 |
A" |
1198 |
1149 |
31.96 |
|
|
|
| 22 |
A" |
1106 |
1061 |
0.37 |
|
|
|
| 23 |
A" |
1037 |
994 |
7.79 |
|
|
|
| 24 |
A" |
232 |
222 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20338.3 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 19508.5 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/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.202 |
|
|
|
| 2 |
H |
0.103 |
|
|
|
| 3 |
C |
-0.157 |
|
|
|
| 4 |
C |
-0.157 |
|
|
|
| 5 |
H |
0.043 |
|
|
|
| 6 |
H |
0.043 |
|
|
|
| 7 |
H |
0.081 |
|
|
|
| 8 |
H |
0.081 |
|
|
|
| 9 |
H |
0.082 |
|
|
|
| 10 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.865 |
-0.279 |
0.000 |
0.909 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.746 |
-2.053 |
0.000 |
| y |
-2.053 |
-21.193 |
0.000 |
| z |
0.000 |
0.000 |
-19.747 |
|
| Traceless |
| | x | y | z |
| x |
-0.276 |
-2.053 |
0.000 |
| y |
-2.053 |
-0.947 |
0.000 |
| z |
0.000 |
0.000 |
1.223 |
|
| Polar |
| 3z2-r2 | 2.446 |
| x2-y2 | 0.447 |
| xy | -2.053 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.719 |
-0.028 |
0.000 |
| y |
-0.028 |
4.976 |
0.000 |
| z |
0.000 |
0.000 |
5.868 |
<r2> (average value of r
2) Å
2
| <r2> |
56.805 |
| (<r2>)1/2 |
7.537 |