Vibrational Frequencies calculated at HF/6-311G**
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 |
3285 |
2985 |
3.46 |
|
|
|
2 |
A1 |
3169 |
2879 |
25.36 |
|
|
|
3 |
A1 |
1929 |
1752 |
10.67 |
|
|
|
4 |
A1 |
1604 |
1457 |
0.13 |
|
|
|
5 |
A1 |
1549 |
1407 |
9.98 |
|
|
|
6 |
A1 |
1209 |
1098 |
2.39 |
|
|
|
7 |
A1 |
976 |
887 |
5.20 |
|
|
|
8 |
A1 |
391 |
355 |
0.45 |
|
|
|
9 |
A2 |
3227 |
2931 |
0.00 |
|
|
|
10 |
A2 |
1614 |
1466 |
0.00 |
|
|
|
11 |
A2 |
1206 |
1096 |
0.00 |
|
|
|
12 |
A2 |
516 |
469 |
0.00 |
|
|
|
13 |
A2 |
56i |
51i |
0.00 |
|
|
|
14 |
B1 |
3231 |
2935 |
62.30 |
|
|
|
15 |
B1 |
1635 |
1485 |
21.85 |
|
|
|
16 |
B1 |
1061 |
964 |
6.66 |
|
|
|
17 |
B1 |
210 |
190 |
0.85 |
|
|
|
18 |
B2 |
3283 |
2983 |
52.76 |
|
|
|
19 |
B2 |
3162 |
2872 |
7.02 |
|
|
|
20 |
B2 |
1590 |
1444 |
10.87 |
|
|
|
21 |
B2 |
1528 |
1388 |
10.15 |
|
|
|
22 |
B2 |
1290 |
1172 |
34.67 |
|
|
|
23 |
B2 |
1091 |
991 |
2.93 |
|
|
|
24 |
B2 |
679 |
617 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19687.4 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 17886.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.178 |
|
|
|
2 |
N |
-0.178 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
C |
-0.160 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.108 |
|
|
|
8 |
H |
0.108 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.108 |
|
|
|
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 |
3.391 |
3.391 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.549 |
0.000 |
0.000 |
y |
0.000 |
-23.472 |
0.000 |
z |
0.000 |
0.000 |
-29.285 |
|
Traceless |
| x | y | z |
x |
1.829 |
0.000 |
0.000 |
y |
0.000 |
3.445 |
0.000 |
z |
0.000 |
0.000 |
-5.274 |
|
Polar |
3z2-r2 | -10.548 |
x2-y2 | -1.077 |
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 |
4.035 |
0.000 |
0.000 |
y |
0.000 |
6.998 |
0.000 |
z |
0.000 |
0.000 |
4.626 |
<r2> (average value of r
2) Å
2
<r2> |
79.057 |
(<r2>)1/2 |
8.891 |