Vibrational Frequencies calculated at HF/3-21G*
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' |
3888 |
3509 |
88.30 |
|
|
|
2 |
A' |
3389 |
3059 |
2.95 |
|
|
|
3 |
A' |
3372 |
3043 |
0.27 |
|
|
|
4 |
A' |
3274 |
2955 |
14.06 |
|
|
|
5 |
A' |
3193 |
2882 |
13.77 |
|
|
|
6 |
A' |
1958 |
1768 |
454.31 |
|
|
|
7 |
A' |
1860 |
1679 |
9.49 |
|
|
|
8 |
A' |
1654 |
1493 |
16.62 |
|
|
|
9 |
A' |
1583 |
1428 |
10.01 |
|
|
|
10 |
A' |
1498 |
1352 |
91.60 |
|
|
|
11 |
A' |
1469 |
1326 |
11.69 |
|
|
|
12 |
A' |
1446 |
1305 |
0.42 |
|
|
|
13 |
A' |
1273 |
1149 |
191.88 |
|
|
|
14 |
A' |
1187 |
1072 |
107.91 |
|
|
|
15 |
A' |
1035 |
934 |
7.40 |
|
|
|
16 |
A' |
941 |
849 |
21.05 |
|
|
|
17 |
A' |
675 |
609 |
67.29 |
|
|
|
18 |
A' |
539 |
486 |
7.51 |
|
|
|
19 |
A' |
423 |
382 |
4.94 |
|
|
|
20 |
A' |
220 |
199 |
0.77 |
|
|
|
21 |
A" |
3237 |
2922 |
15.22 |
|
|
|
22 |
A" |
1653 |
1492 |
11.57 |
|
|
|
23 |
A" |
1233 |
1113 |
0.00 |
|
|
|
24 |
A" |
1141 |
1030 |
74.31 |
|
|
|
25 |
A" |
1000 |
903 |
20.59 |
|
|
|
26 |
A" |
776 |
700 |
70.75 |
|
|
|
27 |
A" |
587 |
530 |
161.13 |
|
|
|
28 |
A" |
227 |
205 |
0.26 |
|
|
|
29 |
A" |
207 |
187 |
0.77 |
|
|
|
30 |
A" |
129 |
117 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22532.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 20338.2 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.882 |
|
|
|
2 |
C |
-0.372 |
|
|
|
3 |
C |
-0.154 |
|
|
|
4 |
C |
-0.637 |
|
|
|
5 |
O |
-0.732 |
|
|
|
6 |
O |
-0.625 |
|
|
|
7 |
H |
0.262 |
|
|
|
8 |
H |
0.277 |
|
|
|
9 |
H |
0.225 |
|
|
|
10 |
H |
0.230 |
|
|
|
11 |
H |
0.230 |
|
|
|
12 |
H |
0.413 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.768 |
-0.481 |
0.000 |
2.809 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.724 |
5.065 |
0.000 |
y |
5.065 |
-30.652 |
0.000 |
z |
0.000 |
0.000 |
-36.490 |
|
Traceless |
| x | y | z |
x |
-5.153 |
5.065 |
0.000 |
y |
5.065 |
6.955 |
0.000 |
z |
0.000 |
0.000 |
-1.802 |
|
Polar |
3z2-r2 | -3.604 |
x2-y2 | -8.072 |
xy | 5.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.731 |
0.308 |
0.000 |
y |
0.308 |
5.815 |
0.000 |
z |
0.000 |
0.000 |
2.955 |
<r2> (average value of r
2) Å
2
<r2> |
197.615 |
(<r2>)1/2 |
14.058 |