Vibrational Frequencies calculated at HF/6-31+G**
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 |
3308 |
2991 |
1.89 |
|
|
|
2 |
A1 |
3187 |
2882 |
29.31 |
|
|
|
3 |
A1 |
1932 |
1747 |
11.43 |
|
|
|
4 |
A1 |
1610 |
1456 |
0.12 |
|
|
|
5 |
A1 |
1558 |
1408 |
7.74 |
|
|
|
6 |
A1 |
1211 |
1095 |
2.16 |
|
|
|
7 |
A1 |
980 |
886 |
5.23 |
|
|
|
8 |
A1 |
394 |
356 |
0.42 |
|
|
|
9 |
A2 |
3249 |
2938 |
0.00 |
|
|
|
10 |
A2 |
1619 |
1464 |
0.00 |
|
|
|
11 |
A2 |
1211 |
1095 |
0.00 |
|
|
|
12 |
A2 |
517 |
467 |
0.00 |
|
|
|
13 |
A2 |
36i |
32i |
0.00 |
|
|
|
14 |
B1 |
3253 |
2941 |
54.87 |
|
|
|
15 |
B1 |
1641 |
1484 |
23.91 |
|
|
|
16 |
B1 |
1067 |
965 |
8.74 |
|
|
|
17 |
B1 |
212 |
191 |
0.85 |
|
|
|
18 |
B2 |
3306 |
2989 |
47.40 |
|
|
|
19 |
B2 |
3180 |
2876 |
8.64 |
|
|
|
20 |
B2 |
1595 |
1442 |
9.95 |
|
|
|
21 |
B2 |
1537 |
1390 |
10.21 |
|
|
|
22 |
B2 |
1292 |
1168 |
30.16 |
|
|
|
23 |
B2 |
1094 |
990 |
1.64 |
|
|
|
24 |
B2 |
681 |
616 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19798.3 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 17901.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.099 |
|
|
|
2 |
N |
-0.099 |
|
|
|
3 |
C |
-0.338 |
|
|
|
4 |
C |
-0.338 |
|
|
|
5 |
H |
0.156 |
|
|
|
6 |
H |
0.156 |
|
|
|
7 |
H |
0.140 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
H |
0.140 |
|
|
|
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 |
3.593 |
3.593 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.867 |
0.000 |
0.000 |
y |
0.000 |
-23.654 |
0.000 |
z |
0.000 |
0.000 |
-29.814 |
|
Traceless |
| x | y | z |
x |
1.867 |
0.000 |
0.000 |
y |
0.000 |
3.686 |
0.000 |
z |
0.000 |
0.000 |
-5.553 |
|
Polar |
3z2-r2 | -11.107 |
x2-y2 | -1.212 |
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 |
4.366 |
0.000 |
0.000 |
y |
0.000 |
7.264 |
0.000 |
z |
0.000 |
0.000 |
5.049 |
<r2> (average value of r
2) Å
2
<r2> |
79.365 |
(<r2>)1/2 |
8.909 |