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' |
3360 |
3033 |
10.26 |
|
|
|
2 |
A' |
3338 |
3013 |
0.78 |
|
|
|
3 |
A' |
3271 |
2952 |
15.23 |
|
|
|
4 |
A' |
3191 |
2880 |
8.06 |
|
|
|
5 |
A' |
3183 |
2873 |
142.21 |
|
|
|
6 |
A' |
1911 |
1725 |
60.97 |
|
|
|
7 |
A' |
1832 |
1653 |
185.52 |
|
|
|
8 |
A' |
1654 |
1493 |
23.20 |
|
|
|
9 |
A' |
1582 |
1428 |
6.10 |
|
|
|
10 |
A' |
1570 |
1417 |
7.64 |
|
|
|
11 |
A' |
1475 |
1332 |
4.07 |
|
|
|
12 |
A' |
1454 |
1313 |
33.68 |
|
|
|
13 |
A' |
1227 |
1108 |
6.12 |
|
|
|
14 |
A' |
1091 |
985 |
31.41 |
|
|
|
15 |
A' |
967 |
873 |
20.24 |
|
|
|
16 |
A' |
802 |
724 |
52.73 |
|
|
|
17 |
A' |
435 |
393 |
3.72 |
|
|
|
18 |
A' |
229 |
207 |
7.75 |
|
|
|
19 |
A" |
3235 |
2920 |
15.18 |
|
|
|
20 |
A" |
1653 |
1492 |
10.85 |
|
|
|
21 |
A" |
1238 |
1117 |
0.41 |
|
|
|
22 |
A" |
1187 |
1071 |
15.05 |
|
|
|
23 |
A" |
1135 |
1024 |
50.58 |
|
|
|
24 |
A" |
902 |
814 |
0.73 |
|
|
|
25 |
A" |
297 |
268 |
13.80 |
|
|
|
26 |
A" |
226 |
204 |
0.03 |
|
|
|
27 |
A" |
164 |
148 |
6.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21304.6 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 19229.5 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 |
0.362 |
|
|
|
2 |
C |
-0.415 |
|
|
|
3 |
C |
-0.134 |
|
|
|
4 |
C |
-0.639 |
|
|
|
5 |
O |
-0.555 |
|
|
|
6 |
H |
0.195 |
|
|
|
7 |
H |
0.233 |
|
|
|
8 |
H |
0.270 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
H |
0.231 |
|
|
|
11 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.753 |
1.620 |
0.000 |
3.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.350 |
-4.929 |
0.000 |
y |
-4.929 |
-28.561 |
0.000 |
z |
0.000 |
0.000 |
-31.586 |
|
Traceless |
| x | y | z |
x |
-3.277 |
-4.929 |
0.000 |
y |
-4.929 |
3.907 |
0.000 |
z |
0.000 |
0.000 |
-0.631 |
|
Polar |
3z2-r2 | -1.261 |
x2-y2 | -4.789 |
xy | -4.929 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.051 |
-1.060 |
0.000 |
y |
-1.060 |
6.518 |
0.000 |
z |
0.000 |
0.000 |
2.903 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |