Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
| 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' |
3555 |
3417 |
0.20 |
|
|
|
| 2 |
A' |
3116 |
2995 |
32.61 |
|
|
|
| 3 |
A' |
3061 |
2943 |
51.40 |
|
|
|
| 4 |
A' |
2944 |
2830 |
132.76 |
|
|
|
| 5 |
A' |
1514 |
1455 |
1.48 |
|
|
|
| 6 |
A' |
1491 |
1433 |
10.01 |
|
|
|
| 7 |
A' |
1464 |
1408 |
1.03 |
|
|
|
| 8 |
A' |
1271 |
1222 |
0.06 |
|
|
|
| 9 |
A' |
1188 |
1142 |
7.01 |
|
|
|
| 10 |
A' |
963 |
925 |
2.91 |
|
|
|
| 11 |
A' |
778 |
748 |
110.67 |
|
|
|
| 12 |
A' |
379 |
364 |
6.04 |
|
|
|
| 13 |
A' |
262 |
252 |
2.22 |
|
|
|
| 14 |
A" |
3115 |
2995 |
23.56 |
|
|
|
| 15 |
A" |
3062 |
2944 |
22.94 |
|
|
|
| 16 |
A" |
2939 |
2825 |
49.19 |
|
|
|
| 17 |
A" |
1515 |
1457 |
11.26 |
|
|
|
| 18 |
A" |
1481 |
1424 |
2.40 |
|
|
|
| 19 |
A" |
1470 |
1413 |
7.25 |
|
|
|
| 20 |
A" |
1434 |
1379 |
2.69 |
|
|
|
| 21 |
A" |
1194 |
1148 |
30.56 |
|
|
|
| 22 |
A" |
1101 |
1059 |
0.52 |
|
|
|
| 23 |
A" |
1034 |
994 |
8.30 |
|
|
|
| 24 |
A" |
237 |
228 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20282.4 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 19499.5 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 B3PW91/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.312 |
|
|
|
| 2 |
H |
0.241 |
|
|
|
| 3 |
C |
-0.356 |
|
|
|
| 4 |
C |
-0.356 |
|
|
|
| 5 |
H |
0.110 |
|
|
|
| 6 |
H |
0.110 |
|
|
|
| 7 |
H |
0.143 |
|
|
|
| 8 |
H |
0.143 |
|
|
|
| 9 |
H |
0.139 |
|
|
|
| 10 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.869 |
-0.278 |
0.000 |
0.913 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.360 |
-1.988 |
0.000 |
| y |
-1.988 |
-20.791 |
0.000 |
| z |
0.000 |
0.000 |
-19.505 |
|
| Traceless |
| | x | y | z |
| x |
-0.212 |
-1.988 |
0.000 |
| y |
-1.988 |
-0.859 |
0.000 |
| z |
0.000 |
0.000 |
1.071 |
|
| Polar |
| 3z2-r2 | 2.142 |
| x2-y2 | 0.431 |
| xy | -1.988 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.233 |
-0.112 |
0.000 |
| y |
-0.112 |
4.454 |
0.000 |
| z |
0.000 |
0.000 |
5.329 |
<r2> (average value of r
2) Å
2
| <r2> |
56.838 |
| (<r2>)1/2 |
7.539 |