Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3495 |
3356 |
1.19 |
|
|
|
2 |
A |
3118 |
2994 |
2.74 |
|
|
|
3 |
A |
3074 |
2952 |
4.87 |
|
|
|
4 |
A |
2998 |
2879 |
124.14 |
|
|
|
5 |
A |
1569 |
1506 |
1.40 |
|
|
|
6 |
A |
1546 |
1485 |
0.83 |
|
|
|
7 |
A |
1519 |
1459 |
0.27 |
|
|
|
8 |
A |
1474 |
1415 |
0.17 |
|
|
|
9 |
A |
1272 |
1221 |
14.18 |
|
|
|
10 |
A |
1153 |
1107 |
0.36 |
|
|
|
11 |
A |
1131 |
1087 |
2.16 |
|
|
|
12 |
A |
947 |
909 |
22.61 |
|
|
|
13 |
A |
727 |
698 |
148.07 |
|
|
|
14 |
A |
338 |
325 |
10.25 |
|
|
|
15 |
A |
305 |
293 |
0.18 |
|
|
|
16 |
A |
180 |
173 |
0.67 |
|
|
|
17 |
B |
3512 |
3373 |
1.82 |
|
|
|
18 |
B |
3117 |
2994 |
59.31 |
|
|
|
19 |
B |
3075 |
2953 |
79.41 |
|
|
|
20 |
B |
2980 |
2862 |
9.56 |
|
|
|
21 |
B |
1548 |
1486 |
10.20 |
|
|
|
22 |
B |
1510 |
1450 |
13.64 |
|
|
|
23 |
B |
1476 |
1417 |
0.18 |
|
|
|
24 |
B |
1457 |
1399 |
0.90 |
|
|
|
25 |
B |
1182 |
1135 |
3.42 |
|
|
|
26 |
B |
1145 |
1099 |
20.16 |
|
|
|
27 |
B |
1022 |
981 |
0.01 |
|
|
|
28 |
B |
774 |
743 |
35.65 |
|
|
|
29 |
B |
506 |
486 |
2.58 |
|
|
|
30 |
B |
225 |
216 |
1.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24186.1 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 23225.9 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.429 |
|
|
|
2 |
N |
-0.429 |
|
|
|
3 |
C |
-0.304 |
|
|
|
4 |
C |
-0.304 |
|
|
|
5 |
H |
0.306 |
|
|
|
6 |
H |
0.306 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.128 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.128 |
|
|
|
12 |
H |
0.147 |
|
|
|
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 |
1.524 |
1.524 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
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> |
92.253 |
(<r2>)1/2 |
9.605 |