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 |
3425 |
3111 |
0.30 |
|
|
|
2 |
A |
3391 |
3081 |
7.32 |
|
|
|
3 |
A |
3271 |
2972 |
16.52 |
|
|
|
4 |
A |
3244 |
2948 |
14.56 |
|
|
|
5 |
A |
3184 |
2892 |
16.38 |
|
|
|
6 |
A |
1803 |
1638 |
41.23 |
|
|
|
7 |
A |
1701 |
1545 |
89.57 |
|
|
|
8 |
A |
1606 |
1459 |
7.51 |
|
|
|
9 |
A |
1593 |
1447 |
7.71 |
|
|
|
10 |
A |
1537 |
1396 |
4.38 |
|
|
|
11 |
A |
1499 |
1362 |
13.80 |
|
|
|
12 |
A |
1371 |
1246 |
40.84 |
|
|
|
13 |
A |
1311 |
1191 |
13.42 |
|
|
|
14 |
A |
1165 |
1059 |
3.59 |
|
|
|
15 |
A |
1145 |
1040 |
11.53 |
|
|
|
16 |
A |
1112 |
1010 |
12.71 |
|
|
|
17 |
A |
1096 |
996 |
0.15 |
|
|
|
18 |
A |
1052 |
956 |
15.82 |
|
|
|
19 |
A |
1039 |
944 |
2.85 |
|
|
|
20 |
A |
1009 |
916 |
23.47 |
|
|
|
21 |
A |
893 |
811 |
49.14 |
|
|
|
22 |
A |
713 |
648 |
2.34 |
|
|
|
23 |
A |
703 |
639 |
0.79 |
|
|
|
24 |
A |
700 |
636 |
2.09 |
|
|
|
25 |
A |
360 |
327 |
2.84 |
|
|
|
26 |
A |
277 |
252 |
3.03 |
|
|
|
27 |
A |
133 |
121 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20165.3 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 18320.2 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 |
C |
-0.177 |
|
|
|
2 |
H |
0.126 |
|
|
|
3 |
H |
0.110 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
C |
0.301 |
|
|
|
6 |
O |
-0.318 |
|
|
|
7 |
N |
-0.146 |
|
|
|
8 |
C |
0.161 |
|
|
|
9 |
H |
0.121 |
|
|
|
10 |
C |
-0.414 |
|
|
|
11 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.896 |
2.836 |
0.000 |
3.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.155 |
-3.950 |
0.000 |
y |
-3.950 |
-36.112 |
0.001 |
z |
0.000 |
0.001 |
-36.361 |
|
Traceless |
| x | y | z |
x |
5.081 |
-3.950 |
0.000 |
y |
-3.950 |
-2.353 |
0.001 |
z |
0.000 |
0.001 |
-2.728 |
|
Polar |
3z2-r2 | -5.456 |
x2-y2 | 4.956 |
xy | -3.950 |
xz | 0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.713 |
-0.532 |
0.000 |
y |
-0.532 |
7.205 |
0.000 |
z |
0.000 |
0.000 |
4.316 |
<r2> (average value of r
2) Å
2
<r2> |
133.505 |
(<r2>)1/2 |
11.554 |