Vibrational Frequencies calculated at LSDA/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 |
3556 |
3490 |
19.14 |
|
|
|
2 |
A |
3079 |
3021 |
0.40 |
|
|
|
3 |
A |
3031 |
2975 |
0.85 |
|
|
|
4 |
A |
2963 |
2908 |
0.15 |
|
|
|
5 |
A |
1792 |
1758 |
191.27 |
|
|
|
6 |
A |
1484 |
1457 |
26.15 |
|
|
|
7 |
A |
1445 |
1418 |
0.01 |
|
|
|
8 |
A |
1437 |
1410 |
0.69 |
|
|
|
9 |
A |
1363 |
1338 |
31.85 |
|
|
|
10 |
A |
1216 |
1193 |
3.00 |
|
|
|
11 |
A |
1140 |
1119 |
7.86 |
|
|
|
12 |
A |
1109 |
1088 |
2.60 |
|
|
|
13 |
A |
926 |
908 |
6.85 |
|
|
|
14 |
A |
511 |
502 |
4.87 |
|
|
|
15 |
A |
314 |
308 |
28.52 |
|
|
|
16 |
A |
240 |
236 |
1.19 |
|
|
|
17 |
A |
170 |
167 |
0.14 |
|
|
|
18 |
A |
125 |
122 |
2.74 |
|
|
|
19 |
B |
3552 |
3486 |
9.88 |
|
|
|
20 |
B |
3078 |
3020 |
0.25 |
|
|
|
21 |
B |
3031 |
2975 |
57.18 |
|
|
|
22 |
B |
2961 |
2906 |
152.97 |
|
|
|
23 |
B |
1571 |
1541 |
430.00 |
|
|
|
24 |
B |
1448 |
1421 |
32.87 |
|
|
|
25 |
B |
1444 |
1417 |
79.45 |
|
|
|
26 |
B |
1371 |
1346 |
8.21 |
|
|
|
27 |
B |
1222 |
1199 |
133.49 |
|
|
|
28 |
B |
1122 |
1101 |
3.56 |
|
|
|
29 |
B |
1113 |
1093 |
23.22 |
|
|
|
30 |
B |
1081 |
1061 |
30.57 |
|
|
|
31 |
B |
738 |
724 |
4.48 |
|
|
|
32 |
B |
695 |
682 |
11.60 |
|
|
|
33 |
B |
470 |
461 |
165.40 |
|
|
|
34 |
B |
357 |
350 |
63.34 |
|
|
|
35 |
B |
156 |
153 |
3.46 |
|
|
|
36 |
B |
107 |
105 |
12.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25708.6 cm
-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 25227.9 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 LSDA/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.649 |
|
|
|
2 |
O |
-0.478 |
|
|
|
3 |
N |
-0.522 |
|
|
|
4 |
N |
-0.522 |
|
|
|
5 |
C |
-0.310 |
|
|
|
6 |
C |
-0.310 |
|
|
|
7 |
H |
0.267 |
|
|
|
8 |
H |
0.267 |
|
|
|
9 |
H |
0.143 |
|
|
|
10 |
H |
0.143 |
|
|
|
11 |
H |
0.193 |
|
|
|
12 |
H |
0.193 |
|
|
|
13 |
H |
0.143 |
|
|
|
14 |
H |
0.143 |
|
|
|
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 |
-3.772 |
3.772 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.541 |
-1.296 |
0.000 |
y |
-1.296 |
-30.915 |
0.000 |
z |
0.000 |
0.000 |
-35.657 |
|
Traceless |
| x | y | z |
x |
-4.254 |
-1.296 |
0.000 |
y |
-1.296 |
5.684 |
0.000 |
z |
0.000 |
0.000 |
-1.429 |
|
Polar |
3z2-r2 | -2.859 |
x2-y2 | -6.625 |
xy | -1.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.097 |
-0.300 |
0.000 |
y |
-0.300 |
10.673 |
0.000 |
z |
0.000 |
0.000 |
7.163 |
<r2> (average value of r
2) Å
2
<r2> |
189.934 |
(<r2>)1/2 |
13.782 |