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 |
3722 |
3359 |
239.27 |
|
|
|
2 |
A |
3691 |
3332 |
10.92 |
|
|
|
3 |
A |
3281 |
2961 |
25.82 |
|
|
|
4 |
A |
3264 |
2946 |
11.66 |
|
|
|
5 |
A |
3246 |
2930 |
31.05 |
|
|
|
6 |
A |
3223 |
2909 |
10.04 |
|
|
|
7 |
A |
3171 |
2862 |
52.16 |
|
|
|
8 |
A |
2001 |
1806 |
357.47 |
|
|
|
9 |
A |
1694 |
1529 |
7.87 |
|
|
|
10 |
A |
1675 |
1511 |
15.69 |
|
|
|
11 |
A |
1642 |
1482 |
13.57 |
|
|
|
12 |
A |
1630 |
1471 |
9.00 |
|
|
|
13 |
A |
1616 |
1459 |
0.70 |
|
|
|
14 |
A |
1492 |
1347 |
9.32 |
|
|
|
15 |
A |
1462 |
1319 |
503.46 |
|
|
|
16 |
A |
1413 |
1276 |
17.41 |
|
|
|
17 |
A |
1304 |
1177 |
12.82 |
|
|
|
18 |
A |
1285 |
1160 |
5.72 |
|
|
|
19 |
A |
1253 |
1131 |
30.39 |
|
|
|
20 |
A |
1201 |
1084 |
37.31 |
|
|
|
21 |
A |
1094 |
988 |
40.28 |
|
|
|
22 |
A |
1006 |
908 |
4.93 |
|
|
|
23 |
A |
921 |
831 |
117.92 |
|
|
|
24 |
A |
909 |
820 |
35.24 |
|
|
|
25 |
A |
790 |
713 |
135.67 |
|
|
|
26 |
A |
672 |
607 |
10.46 |
|
|
|
27 |
A |
623 |
562 |
17.11 |
|
|
|
28 |
A |
493 |
445 |
17.90 |
|
|
|
29 |
A |
404 |
365 |
7.06 |
|
|
|
30 |
A |
306 |
276 |
6.18 |
|
|
|
31 |
A |
212 |
191 |
1.59 |
|
|
|
32 |
A |
133 |
120 |
2.03 |
|
|
|
33 |
A |
70 |
63 |
7.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25448.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 22970.1 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 |
N |
-0.779 |
|
|
|
2 |
C |
-0.371 |
|
|
|
3 |
C |
-0.326 |
|
|
|
4 |
C |
0.887 |
|
|
|
5 |
O |
-0.732 |
|
|
|
6 |
O |
-0.599 |
|
|
|
7 |
H |
0.327 |
|
|
|
8 |
H |
0.251 |
|
|
|
9 |
H |
0.193 |
|
|
|
10 |
H |
0.223 |
|
|
|
11 |
H |
0.268 |
|
|
|
12 |
H |
0.220 |
|
|
|
13 |
H |
0.439 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.193 |
-0.702 |
-0.537 |
6.255 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.627 |
-0.174 |
-0.223 |
y |
-0.174 |
-37.682 |
-0.724 |
z |
-0.223 |
-0.724 |
-33.031 |
|
Traceless |
| x | y | z |
x |
-9.270 |
-0.174 |
-0.223 |
y |
-0.174 |
1.147 |
-0.724 |
z |
-0.223 |
-0.724 |
8.123 |
|
Polar |
3z2-r2 | 16.246 |
x2-y2 | -6.945 |
xy | -0.174 |
xz | -0.223 |
yz | -0.724 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.838 |
0.718 |
0.055 |
y |
0.718 |
5.299 |
-0.036 |
z |
0.055 |
-0.036 |
4.256 |
<r2> (average value of r
2) Å
2
<r2> |
200.638 |
(<r2>)1/2 |
14.165 |