Vibrational Frequencies calculated at HF/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' |
3511 |
3170 |
0.37 |
|
|
|
2 |
A' |
3500 |
3160 |
0.42 |
|
|
|
3 |
A' |
3445 |
3110 |
3.29 |
|
|
|
4 |
A' |
3267 |
2949 |
26.72 |
|
|
|
5 |
A' |
3188 |
2878 |
36.63 |
|
|
|
6 |
A' |
1806 |
1631 |
2.66 |
|
|
|
7 |
A' |
1677 |
1514 |
20.99 |
|
|
|
8 |
A' |
1654 |
1493 |
6.15 |
|
|
|
9 |
A' |
1591 |
1437 |
3.30 |
|
|
|
10 |
A' |
1526 |
1378 |
5.63 |
|
|
|
11 |
A' |
1391 |
1256 |
0.48 |
|
|
|
12 |
A' |
1368 |
1235 |
2.36 |
|
|
|
13 |
A' |
1279 |
1155 |
18.25 |
|
|
|
14 |
A' |
1165 |
1052 |
5.85 |
|
|
|
15 |
A' |
1130 |
1020 |
6.59 |
|
|
|
16 |
A' |
1102 |
995 |
46.22 |
|
|
|
17 |
A' |
1053 |
951 |
1.77 |
|
|
|
18 |
A' |
958 |
865 |
43.96 |
|
|
|
19 |
A' |
689 |
622 |
4.56 |
|
|
|
20 |
A' |
352 |
318 |
1.08 |
|
|
|
21 |
A" |
3245 |
2930 |
30.70 |
|
|
|
22 |
A" |
1643 |
1484 |
7.75 |
|
|
|
23 |
A" |
1205 |
1088 |
4.50 |
|
|
|
24 |
A" |
1054 |
952 |
0.24 |
|
|
|
25 |
A" |
939 |
848 |
47.49 |
|
|
|
26 |
A" |
885 |
799 |
30.34 |
|
|
|
27 |
A" |
698 |
630 |
5.29 |
|
|
|
28 |
A" |
652 |
589 |
40.55 |
|
|
|
29 |
A" |
295 |
266 |
2.45 |
|
|
|
30 |
A" |
140 |
126 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23202.5 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 20949.6 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.677 |
|
|
|
2 |
C |
0.133 |
|
|
|
3 |
C |
0.151 |
|
|
|
4 |
C |
-0.105 |
|
|
|
5 |
C |
-0.257 |
|
|
|
6 |
C |
-0.452 |
|
|
|
7 |
H |
0.235 |
|
|
|
8 |
H |
0.236 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.167 |
|
|
|
11 |
H |
0.173 |
|
|
|
12 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.950 |
1.362 |
0.000 |
1.660 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.373 |
-3.557 |
0.000 |
y |
-3.557 |
-34.440 |
0.000 |
z |
0.000 |
0.000 |
-38.473 |
|
Traceless |
| x | y | z |
x |
4.084 |
-3.557 |
0.000 |
y |
-3.557 |
0.984 |
0.000 |
z |
0.000 |
0.000 |
-5.067 |
|
Polar |
3z2-r2 | -10.134 |
x2-y2 | 2.067 |
xy | -3.557 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.773 |
0.171 |
0.000 |
y |
0.171 |
8.615 |
0.000 |
z |
0.000 |
0.000 |
3.654 |
<r2> (average value of r
2) Å
2
<r2> |
143.671 |
(<r2>)1/2 |
11.986 |