Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3386 |
3059 |
38.74 |
|
|
|
2 |
A' |
3378 |
3052 |
47.14 |
|
|
|
3 |
A' |
3316 |
2996 |
16.47 |
|
|
|
4 |
A' |
3306 |
2987 |
3.65 |
|
|
|
5 |
A' |
3293 |
2975 |
26.86 |
|
|
|
6 |
A' |
3285 |
2967 |
13.75 |
|
|
|
7 |
A' |
1827 |
1650 |
33.09 |
|
|
|
8 |
A' |
1644 |
1485 |
1.40 |
|
|
|
9 |
A' |
1587 |
1434 |
0.45 |
|
|
|
10 |
A' |
1460 |
1319 |
4.84 |
|
|
|
11 |
A' |
1416 |
1279 |
3.02 |
|
|
|
12 |
A' |
1325 |
1197 |
2.74 |
|
|
|
13 |
A' |
1289 |
1165 |
3.07 |
|
|
|
14 |
A' |
1165 |
1052 |
1.45 |
|
|
|
15 |
A' |
1081 |
977 |
3.76 |
|
|
|
16 |
A' |
1016 |
918 |
47.08 |
|
|
|
17 |
A' |
873 |
788 |
2.40 |
|
|
|
18 |
A' |
817 |
738 |
0.86 |
|
|
|
19 |
A' |
466 |
421 |
1.65 |
|
|
|
20 |
A' |
286 |
259 |
1.45 |
|
|
|
21 |
A" |
3362 |
3037 |
0.20 |
|
|
|
22 |
A" |
3277 |
2960 |
41.17 |
|
|
|
23 |
A" |
1592 |
1438 |
0.24 |
|
|
|
24 |
A" |
1299 |
1173 |
0.71 |
|
|
|
25 |
A" |
1238 |
1118 |
0.87 |
|
|
|
26 |
A" |
1185 |
1070 |
3.37 |
|
|
|
27 |
A" |
1120 |
1012 |
14.08 |
|
|
|
28 |
A" |
1036 |
936 |
60.06 |
|
|
|
29 |
A" |
1007 |
910 |
20.60 |
|
|
|
30 |
A" |
884 |
798 |
10.09 |
|
|
|
31 |
A" |
728 |
658 |
5.83 |
|
|
|
32 |
A" |
335 |
303 |
1.13 |
|
|
|
33 |
A" |
121 |
109 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26698.3 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 24119.2 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.038 |
|
|
|
2 |
C |
-0.068 |
|
|
|
3 |
C |
-0.561 |
|
|
|
4 |
C |
-0.455 |
|
|
|
5 |
C |
-0.455 |
|
|
|
6 |
H |
0.222 |
|
|
|
7 |
H |
0.193 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
H |
0.182 |
|
|
|
10 |
H |
0.183 |
|
|
|
11 |
H |
0.183 |
|
|
|
12 |
H |
0.183 |
|
|
|
13 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.029 |
0.508 |
0.000 |
0.509 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.478 |
-0.950 |
0.000 |
y |
-0.950 |
-31.613 |
0.000 |
z |
0.000 |
0.000 |
-34.303 |
|
Traceless |
| x | y | z |
x |
3.479 |
-0.950 |
0.000 |
y |
-0.950 |
0.278 |
0.000 |
z |
0.000 |
0.000 |
-3.757 |
|
Polar |
3z2-r2 | -7.515 |
x2-y2 | 2.134 |
xy | -0.950 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.300 |
1.172 |
0.000 |
y |
1.172 |
10.737 |
0.000 |
z |
0.000 |
0.000 |
6.288 |
<r2> (average value of r
2) Å
2
<r2> |
111.137 |
(<r2>)1/2 |
10.542 |