Vibrational Frequencies calculated at B3LYP/CEP-31G*
| 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 |
3513 |
3393 |
1.27 |
|
|
|
| 2 |
A |
3105 |
2998 |
5.07 |
|
|
|
| 3 |
A |
3066 |
2961 |
6.91 |
|
|
|
| 4 |
A |
2994 |
2891 |
150.33 |
|
|
|
| 5 |
A |
1543 |
1491 |
1.15 |
|
|
|
| 6 |
A |
1514 |
1463 |
0.53 |
|
|
|
| 7 |
A |
1488 |
1437 |
0.16 |
|
|
|
| 8 |
A |
1443 |
1394 |
0.02 |
|
|
|
| 9 |
A |
1246 |
1203 |
13.81 |
|
|
|
| 10 |
A |
1129 |
1090 |
1.27 |
|
|
|
| 11 |
A |
1113 |
1075 |
0.82 |
|
|
|
| 12 |
A |
923 |
891 |
24.18 |
|
|
|
| 13 |
A |
734 |
709 |
143.88 |
|
|
|
| 14 |
A |
325 |
313 |
9.14 |
|
|
|
| 15 |
A |
305 |
294 |
0.10 |
|
|
|
| 16 |
A |
173 |
167 |
1.05 |
|
|
|
| 17 |
B |
3530 |
3409 |
1.69 |
|
|
|
| 18 |
B |
3104 |
2998 |
92.76 |
|
|
|
| 19 |
B |
3067 |
2962 |
108.20 |
|
|
|
| 20 |
B |
2977 |
2875 |
11.93 |
|
|
|
| 21 |
B |
1515 |
1463 |
10.25 |
|
|
|
| 22 |
B |
1480 |
1429 |
13.92 |
|
|
|
| 23 |
B |
1447 |
1397 |
0.85 |
|
|
|
| 24 |
B |
1425 |
1377 |
1.20 |
|
|
|
| 25 |
B |
1157 |
1118 |
6.03 |
|
|
|
| 26 |
B |
1121 |
1082 |
16.02 |
|
|
|
| 27 |
B |
1001 |
966 |
0.30 |
|
|
|
| 28 |
B |
773 |
746 |
31.76 |
|
|
|
| 29 |
B |
490 |
473 |
2.25 |
|
|
|
| 30 |
B |
229 |
221 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23963.3 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 23141.3 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 B3LYP/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
-0.252 |
|
|
|
| 2 |
N |
-0.252 |
|
|
|
| 3 |
C |
-0.506 |
|
|
|
| 4 |
C |
-0.506 |
|
|
|
| 5 |
H |
0.248 |
|
|
|
| 6 |
H |
0.248 |
|
|
|
| 7 |
H |
0.195 |
|
|
|
| 8 |
H |
0.151 |
|
|
|
| 9 |
H |
0.164 |
|
|
|
| 10 |
H |
0.195 |
|
|
|
| 11 |
H |
0.151 |
|
|
|
| 12 |
H |
0.164 |
|
|
|
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 |
1.866 |
1.866 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-23.368 |
-1.851 |
0.000 |
| y |
-1.851 |
-25.522 |
0.000 |
| z |
0.000 |
0.000 |
-29.570 |
|
| Traceless |
| | x | y | z |
| x |
4.178 |
-1.851 |
0.000 |
| y |
-1.851 |
0.947 |
0.000 |
| z |
0.000 |
0.000 |
-5.125 |
|
| Polar |
| 3z2-r2 | -10.250 |
| x2-y2 | 2.154 |
| xy | -1.851 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.976 |
-0.159 |
0.000 |
| y |
-0.159 |
6.362 |
0.000 |
| z |
0.000 |
0.000 |
5.044 |
<r2> (average value of r
2) Å
2
| <r2> |
79.444 |
| (<r2>)1/2 |
8.913 |