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 |
3698 |
3623 |
47.39 |
|
|
|
2 |
A |
3557 |
3485 |
32.22 |
|
|
|
3 |
A |
3092 |
3029 |
0.92 |
|
|
|
4 |
A |
3079 |
3017 |
7.49 |
|
|
|
5 |
A |
3026 |
2964 |
34.62 |
|
|
|
6 |
A |
3006 |
2945 |
32.18 |
|
|
|
7 |
A |
2958 |
2898 |
69.31 |
|
|
|
8 |
A |
2929 |
2870 |
61.19 |
|
|
|
9 |
A |
1720 |
1686 |
306.34 |
|
|
|
10 |
A |
1601 |
1568 |
258.39 |
|
|
|
11 |
A |
1535 |
1504 |
131.87 |
|
|
|
12 |
A |
1490 |
1460 |
26.32 |
|
|
|
13 |
A |
1486 |
1456 |
14.49 |
|
|
|
14 |
A |
1472 |
1442 |
19.97 |
|
|
|
15 |
A |
1466 |
1436 |
58.34 |
|
|
|
16 |
A |
1414 |
1385 |
33.60 |
|
|
|
17 |
A |
1405 |
1377 |
50.69 |
|
|
|
18 |
A |
1322 |
1295 |
4.40 |
|
|
|
19 |
A |
1281 |
1255 |
36.74 |
|
|
|
20 |
A |
1154 |
1131 |
2.89 |
|
|
|
21 |
A |
1107 |
1085 |
2.58 |
|
|
|
22 |
A |
1075 |
1053 |
5.75 |
|
|
|
23 |
A |
1057 |
1036 |
8.08 |
|
|
|
24 |
A |
1033 |
1012 |
47.67 |
|
|
|
25 |
A |
785 |
769 |
4.55 |
|
|
|
26 |
A |
758 |
742 |
73.06 |
|
|
|
27 |
A |
601 |
589 |
5.75 |
|
|
|
28 |
A |
560 |
549 |
164.62 |
|
|
|
29 |
A |
507 |
497 |
13.96 |
|
|
|
30 |
A |
443 |
434 |
91.63 |
|
|
|
31 |
A |
391 |
383 |
30.55 |
|
|
|
32 |
A |
320 |
313 |
17.00 |
|
|
|
33 |
A |
210 |
206 |
5.44 |
|
|
|
34 |
A |
176 |
173 |
0.95 |
|
|
|
35 |
A |
150 |
147 |
2.05 |
|
|
|
36 |
A |
70 |
69 |
10.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25967.2 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 25440.1 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.352 |
|
|
|
2 |
O |
-0.429 |
|
|
|
3 |
C |
0.560 |
|
|
|
4 |
N |
-0.452 |
|
|
|
5 |
H |
0.329 |
|
|
|
6 |
N |
-0.747 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.170 |
|
|
|
9 |
H |
0.230 |
|
|
|
10 |
C |
-0.364 |
|
|
|
11 |
H |
0.184 |
|
|
|
12 |
H |
0.193 |
|
|
|
13 |
H |
0.182 |
|
|
|
14 |
C |
-0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.713 |
4.077 |
0.296 |
4.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.748 |
-5.765 |
-0.525 |
y |
-5.765 |
-36.334 |
0.206 |
z |
-0.525 |
0.206 |
-38.273 |
|
Traceless |
| x | y | z |
x |
4.556 |
-5.765 |
-0.525 |
y |
-5.765 |
-0.823 |
0.206 |
z |
-0.525 |
0.206 |
-3.732 |
|
Polar |
3z2-r2 | -7.464 |
x2-y2 | 3.586 |
xy | -5.765 |
xz | -0.525 |
yz | 0.206 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.768 |
-0.079 |
0.075 |
y |
-0.079 |
8.106 |
0.136 |
z |
0.075 |
0.136 |
4.662 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |