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 |
A |
3950 |
3588 |
45.13 |
|
|
|
2 |
A |
3818 |
3469 |
48.85 |
|
|
|
3 |
A |
3374 |
3065 |
12.60 |
|
|
|
4 |
A |
3293 |
2992 |
7.00 |
|
|
|
5 |
A |
3261 |
2963 |
17.26 |
|
|
|
6 |
A |
3236 |
2940 |
26.15 |
|
|
|
7 |
A |
3175 |
2885 |
25.31 |
|
|
|
8 |
A |
1952 |
1774 |
421.58 |
|
|
|
9 |
A |
1842 |
1674 |
52.28 |
|
|
|
10 |
A |
1772 |
1610 |
120.58 |
|
|
|
11 |
A |
1612 |
1464 |
18.84 |
|
|
|
12 |
A |
1593 |
1447 |
8.33 |
|
|
|
13 |
A |
1565 |
1422 |
12.37 |
|
|
|
14 |
A |
1542 |
1401 |
14.86 |
|
|
|
15 |
A |
1495 |
1358 |
101.93 |
|
|
|
16 |
A |
1332 |
1210 |
66.52 |
|
|
|
17 |
A |
1203 |
1093 |
10.56 |
|
|
|
18 |
A |
1167 |
1061 |
0.41 |
|
|
|
19 |
A |
1108 |
1007 |
8.13 |
|
|
|
20 |
A |
1085 |
986 |
39.84 |
|
|
|
21 |
A |
1018 |
925 |
3.31 |
|
|
|
22 |
A |
910 |
826 |
31.50 |
|
|
|
23 |
A |
802 |
729 |
6.11 |
|
|
|
24 |
A |
749 |
680 |
16.30 |
|
|
|
25 |
A |
627 |
569 |
17.41 |
|
|
|
26 |
A |
590 |
536 |
23.91 |
|
|
|
27 |
A |
552 |
501 |
5.01 |
|
|
|
28 |
A |
411 |
373 |
72.34 |
|
|
|
29 |
A |
391 |
355 |
143.96 |
|
|
|
30 |
A |
353 |
321 |
5.32 |
|
|
|
31 |
A |
285 |
259 |
12.92 |
|
|
|
32 |
A |
188 |
171 |
0.17 |
|
|
|
33 |
A |
76 |
69 |
4.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25162.1 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 22859.8 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 |
-0.530 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
H |
0.230 |
|
|
|
4 |
C |
-0.161 |
|
|
|
5 |
H |
0.103 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.088 |
|
|
|
8 |
C |
-0.130 |
|
|
|
9 |
H |
0.112 |
|
|
|
10 |
H |
0.112 |
|
|
|
11 |
C |
0.543 |
|
|
|
12 |
O |
-0.470 |
|
|
|
13 |
C |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.509 |
3.167 |
1.639 |
3.602 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.693 |
-4.017 |
-2.733 |
y |
-4.017 |
-37.884 |
-0.340 |
z |
-2.733 |
-0.340 |
-37.319 |
|
Traceless |
| x | y | z |
x |
5.909 |
-4.017 |
-2.733 |
y |
-4.017 |
-3.378 |
-0.340 |
z |
-2.733 |
-0.340 |
-2.531 |
|
Polar |
3z2-r2 | -5.061 |
x2-y2 | 6.192 |
xy | -4.017 |
xz | -2.733 |
yz | -0.340 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.737 |
0.512 |
-0.161 |
y |
0.512 |
9.446 |
-0.267 |
z |
-0.161 |
-0.267 |
4.928 |
<r2> (average value of r
2) Å
2
<r2> |
162.364 |
(<r2>)1/2 |
12.742 |