Vibrational Frequencies calculated at HF/CEP-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' |
3413 |
3076 |
46.45 |
|
|
|
| 2 |
A' |
3294 |
2970 |
150.83 |
|
|
|
| 3 |
A' |
3260 |
2939 |
84.93 |
|
|
|
| 4 |
A' |
3234 |
2915 |
47.88 |
|
|
|
| 5 |
A' |
3204 |
2888 |
42.58 |
|
|
|
| 6 |
A' |
1809 |
1631 |
3.46 |
|
|
|
| 7 |
A' |
1654 |
1491 |
1.78 |
|
|
|
| 8 |
A' |
1629 |
1469 |
2.47 |
|
|
|
| 9 |
A' |
1467 |
1323 |
1.05 |
|
|
|
| 10 |
A' |
1346 |
1213 |
2.61 |
|
|
|
| 11 |
A' |
1228 |
1107 |
0.04 |
|
|
|
| 12 |
A' |
1187 |
1070 |
14.17 |
|
|
|
| 13 |
A' |
1046 |
943 |
4.51 |
|
|
|
| 14 |
A' |
965 |
870 |
0.92 |
|
|
|
| 15 |
A' |
900 |
811 |
0.99 |
|
|
|
| 16 |
A' |
807 |
728 |
66.06 |
|
|
|
| 17 |
A' |
665 |
599 |
10.81 |
|
|
|
| 18 |
A' |
174 |
157 |
0.29 |
|
|
|
| 19 |
A" |
3375 |
3042 |
15.98 |
|
|
|
| 20 |
A" |
3257 |
2936 |
39.36 |
|
|
|
| 21 |
A" |
3206 |
2890 |
128.36 |
|
|
|
| 22 |
A" |
1638 |
1477 |
2.28 |
|
|
|
| 23 |
A" |
1512 |
1363 |
4.38 |
|
|
|
| 24 |
A" |
1454 |
1311 |
0.21 |
|
|
|
| 25 |
A" |
1445 |
1303 |
2.95 |
|
|
|
| 26 |
A" |
1342 |
1210 |
0.02 |
|
|
|
| 27 |
A" |
1254 |
1131 |
2.07 |
|
|
|
| 28 |
A" |
1135 |
1023 |
1.21 |
|
|
|
| 29 |
A" |
1092 |
985 |
0.00 |
|
|
|
| 30 |
A" |
992 |
894 |
6.72 |
|
|
|
| 31 |
A" |
964 |
869 |
5.13 |
|
|
|
| 32 |
A" |
834 |
752 |
0.78 |
|
|
|
| 33 |
A" |
417 |
376 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27600.0 cm
-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 24878.7 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-31G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.203 |
|
|
|
| 2 |
C |
-0.157 |
|
|
|
| 3 |
C |
-0.157 |
|
|
|
| 4 |
C |
-0.296 |
|
|
|
| 5 |
C |
-0.296 |
|
|
|
| 6 |
H |
0.091 |
|
|
|
| 7 |
H |
0.109 |
|
|
|
| 8 |
H |
0.095 |
|
|
|
| 9 |
H |
0.095 |
|
|
|
| 10 |
H |
0.255 |
|
|
|
| 11 |
H |
0.255 |
|
|
|
| 12 |
H |
0.104 |
|
|
|
| 13 |
H |
0.104 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.091 |
-0.293 |
0.000 |
0.306 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.153 |
-0.006 |
0.000 |
| y |
-0.006 |
-31.632 |
0.000 |
| z |
0.000 |
0.000 |
-30.732 |
|
| Traceless |
| | x | y | z |
| x |
-1.970 |
-0.006 |
0.000 |
| y |
-0.006 |
0.310 |
0.000 |
| z |
0.000 |
0.000 |
1.660 |
|
| Polar |
| 3z2-r2 | 3.320 |
| x2-y2 | -1.520 |
| xy | -0.006 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.208 |
-0.048 |
0.000 |
| y |
-0.048 |
7.044 |
0.000 |
| z |
0.000 |
0.000 |
9.031 |
<r2> (average value of r
2) Å
2
| <r2> |
90.125 |
| (<r2>)1/2 |
9.493 |