Vibrational Frequencies calculated at HF/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 |
3788 |
3419 |
0.24 |
|
|
|
2 |
A |
3258 |
2941 |
4.97 |
|
|
|
3 |
A |
3220 |
2906 |
11.51 |
|
|
|
4 |
A |
3157 |
2849 |
116.18 |
|
|
|
5 |
A |
1693 |
1528 |
2.38 |
|
|
|
6 |
A |
1652 |
1491 |
0.65 |
|
|
|
7 |
A |
1626 |
1467 |
0.20 |
|
|
|
8 |
A |
1587 |
1432 |
0.50 |
|
|
|
9 |
A |
1390 |
1254 |
15.72 |
|
|
|
10 |
A |
1273 |
1149 |
0.03 |
|
|
|
11 |
A |
1244 |
1122 |
2.41 |
|
|
|
12 |
A |
1000 |
902 |
14.16 |
|
|
|
13 |
A |
818 |
738 |
184.81 |
|
|
|
14 |
A |
367 |
332 |
10.50 |
|
|
|
15 |
A |
322 |
291 |
0.39 |
|
|
|
16 |
A |
191 |
172 |
0.50 |
|
|
|
17 |
B |
3805 |
3435 |
3.55 |
|
|
|
18 |
B |
3257 |
2940 |
86.54 |
|
|
|
19 |
B |
3220 |
2906 |
108.23 |
|
|
|
20 |
B |
3140 |
2834 |
9.57 |
|
|
|
21 |
B |
1651 |
1490 |
10.20 |
|
|
|
22 |
B |
1619 |
1461 |
12.84 |
|
|
|
23 |
B |
1597 |
1442 |
1.22 |
|
|
|
24 |
B |
1572 |
1418 |
0.65 |
|
|
|
25 |
B |
1290 |
1165 |
3.22 |
|
|
|
26 |
B |
1233 |
1113 |
26.06 |
|
|
|
27 |
B |
1118 |
1009 |
0.40 |
|
|
|
28 |
B |
812 |
733 |
39.49 |
|
|
|
29 |
B |
551 |
497 |
3.67 |
|
|
|
30 |
B |
236 |
213 |
1.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25842.1 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 23325.0 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 HF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.460 |
|
|
|
2 |
N |
-0.460 |
|
|
|
3 |
C |
-0.143 |
|
|
|
4 |
C |
-0.143 |
|
|
|
5 |
H |
0.278 |
|
|
|
6 |
H |
0.278 |
|
|
|
7 |
H |
0.120 |
|
|
|
8 |
H |
0.091 |
|
|
|
9 |
H |
0.113 |
|
|
|
10 |
H |
0.120 |
|
|
|
11 |
H |
0.091 |
|
|
|
12 |
H |
0.113 |
|
|
|
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 |
1.620 |
1.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.816 |
-1.788 |
0.000 |
y |
-1.788 |
-25.799 |
0.000 |
z |
0.000 |
0.000 |
-29.500 |
|
Traceless |
| x | y | z |
x |
3.834 |
-1.788 |
0.000 |
y |
-1.788 |
0.858 |
0.000 |
z |
0.000 |
0.000 |
-4.692 |
|
Polar |
3z2-r2 | -9.384 |
x2-y2 | 1.983 |
xy | -1.788 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.891 |
-0.215 |
0.000 |
y |
-0.215 |
5.990 |
0.000 |
z |
0.000 |
0.000 |
4.720 |
<r2> (average value of r
2) Å
2
<r2> |
91.028 |
(<r2>)1/2 |
9.541 |