Vibrational Frequencies calculated at LSDA/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 |
A1 |
3082 |
3049 |
0.00 |
|
|
|
| 2 |
A1 |
2919 |
2887 |
7.62 |
|
|
|
| 3 |
A1 |
1626 |
1608 |
13.16 |
|
|
|
| 4 |
A1 |
1391 |
1376 |
1.15 |
|
|
|
| 5 |
A1 |
1311 |
1297 |
35.00 |
|
|
|
| 6 |
A1 |
1037 |
1025 |
6.08 |
|
|
|
| 7 |
A1 |
912 |
902 |
0.00 |
|
|
|
| 8 |
A1 |
382 |
378 |
1.47 |
|
|
|
| 9 |
A2 |
2998 |
2965 |
0.00 |
|
|
|
| 10 |
A2 |
1390 |
1375 |
0.00 |
|
|
|
| 11 |
A2 |
1035 |
1024 |
0.00 |
|
|
|
| 12 |
A2 |
486 |
481 |
0.00 |
|
|
|
| 13 |
A2 |
137 |
135 |
0.00 |
|
|
|
| 14 |
B1 |
2978 |
2946 |
13.37 |
|
|
|
| 15 |
B1 |
1413 |
1398 |
32.19 |
|
|
|
| 16 |
B1 |
867 |
858 |
1.11 |
|
|
|
| 17 |
B1 |
208 |
206 |
0.02 |
|
|
|
| 18 |
B2 |
3083 |
3049 |
12.91 |
|
|
|
| 19 |
B2 |
2929 |
2897 |
0.51 |
|
|
|
| 20 |
B2 |
1375 |
1360 |
21.64 |
|
|
|
| 21 |
B2 |
1295 |
1281 |
0.26 |
|
|
|
| 22 |
B2 |
1122 |
1110 |
7.64 |
|
|
|
| 23 |
B2 |
971 |
961 |
22.87 |
|
|
|
| 24 |
B2 |
629 |
622 |
0.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17787.3 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 17593.4 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 LSDA/cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.086 |
|
|
|
| 2 |
N |
-0.086 |
|
|
|
| 3 |
C |
-0.260 |
|
|
|
| 4 |
C |
-0.260 |
|
|
|
| 5 |
H |
0.127 |
|
|
|
| 6 |
H |
0.127 |
|
|
|
| 7 |
H |
0.110 |
|
|
|
| 8 |
H |
0.110 |
|
|
|
| 9 |
H |
0.110 |
|
|
|
| 10 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
3.247 |
3.247 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.805 |
0.000 |
0.000 |
| y |
0.000 |
-23.725 |
0.000 |
| z |
0.000 |
0.000 |
-29.120 |
|
| Traceless |
| | x | y | z |
| x |
1.617 |
0.000 |
0.000 |
| y |
0.000 |
3.238 |
0.000 |
| z |
0.000 |
0.000 |
-4.855 |
|
| Polar |
| 3z2-r2 | -9.710 |
| x2-y2 | -1.080 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.809 |
0.000 |
0.000 |
| y |
0.000 |
7.975 |
0.000 |
| z |
0.000 |
0.000 |
5.843 |
<r2> (average value of r
2) Å
2
| <r2> |
77.686 |
| (<r2>)1/2 |
8.814 |