Vibrational Frequencies calculated at HF/3-21G*
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 |
3842 |
3467 |
46.65 |
|
|
|
2 |
A |
3329 |
3004 |
0.60 |
|
|
|
3 |
A |
3238 |
2922 |
0.00 |
|
|
|
4 |
A |
3196 |
2885 |
3.46 |
|
|
|
5 |
A |
1862 |
1681 |
206.93 |
|
|
|
6 |
A |
1699 |
1533 |
47.81 |
|
|
|
7 |
A |
1686 |
1522 |
0.00 |
|
|
|
8 |
A |
1649 |
1488 |
23.22 |
|
|
|
9 |
A |
1593 |
1437 |
57.21 |
|
|
|
10 |
A |
1298 |
1171 |
11.34 |
|
|
|
11 |
A |
1267 |
1143 |
0.00 |
|
|
|
12 |
A |
1254 |
1132 |
1.98 |
|
|
|
13 |
A |
987 |
891 |
9.14 |
|
|
|
14 |
A |
537 |
485 |
1.93 |
|
|
|
15 |
A |
408 |
368 |
0.00 |
|
|
|
16 |
A |
256 |
231 |
1.85 |
|
|
|
17 |
A |
203 |
183 |
0.00 |
|
|
|
18 |
A |
91 |
82 |
0.00 |
|
|
|
19 |
B |
3831 |
3458 |
5.68 |
|
|
|
20 |
B |
3328 |
3004 |
0.11 |
|
|
|
21 |
B |
3238 |
2923 |
114.79 |
|
|
|
22 |
B |
3195 |
2883 |
119.18 |
|
|
|
23 |
B |
1720 |
1553 |
233.09 |
|
|
|
24 |
B |
1687 |
1523 |
17.65 |
|
|
|
25 |
B |
1661 |
1500 |
273.52 |
|
|
|
26 |
B |
1603 |
1447 |
13.50 |
|
|
|
27 |
B |
1359 |
1227 |
390.18 |
|
|
|
28 |
B |
1271 |
1147 |
7.12 |
|
|
|
29 |
B |
1269 |
1146 |
33.85 |
|
|
|
30 |
B |
1083 |
977 |
5.91 |
|
|
|
31 |
B |
877 |
792 |
147.22 |
|
|
|
32 |
B |
771 |
696 |
2.18 |
|
|
|
33 |
B |
618 |
558 |
311.45 |
|
|
|
34 |
B |
399 |
360 |
39.76 |
|
|
|
35 |
B |
137 |
123 |
15.43 |
|
|
|
36 |
B |
104 |
94 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28271.7 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25518.0 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.226 |
|
|
|
2 |
O |
-0.688 |
|
|
|
3 |
N |
-0.926 |
|
|
|
4 |
N |
-0.926 |
|
|
|
5 |
C |
-0.349 |
|
|
|
6 |
C |
-0.349 |
|
|
|
7 |
H |
0.339 |
|
|
|
8 |
H |
0.339 |
|
|
|
9 |
H |
0.200 |
|
|
|
10 |
H |
0.200 |
|
|
|
11 |
H |
0.267 |
|
|
|
12 |
H |
0.267 |
|
|
|
13 |
H |
0.200 |
|
|
|
14 |
H |
0.200 |
|
|
|
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 |
-4.114 |
4.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.112 |
0.005 |
0.000 |
y |
0.005 |
-29.466 |
0.000 |
z |
0.000 |
0.000 |
-36.879 |
|
Traceless |
| x | y | z |
x |
-4.939 |
0.005 |
0.000 |
y |
0.005 |
8.029 |
0.000 |
z |
0.000 |
0.000 |
-3.090 |
|
Polar |
3z2-r2 | -6.180 |
x2-y2 | -8.645 |
xy | 0.005 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.959 |
0.001 |
0.000 |
y |
0.001 |
7.686 |
0.000 |
z |
0.000 |
0.000 |
5.973 |
<r2> (average value of r
2) Å
2
<r2> |
192.864 |
(<r2>)1/2 |
13.888 |