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 |
A1 |
3395 |
3065 |
0.74 |
|
|
|
| 2 |
A1 |
3326 |
3002 |
27.20 |
|
|
|
| 3 |
A1 |
3209 |
2897 |
4.16 |
|
|
|
| 4 |
A1 |
1825 |
1647 |
266.41 |
|
|
|
| 5 |
A1 |
1691 |
1526 |
7.14 |
|
|
|
| 6 |
A1 |
1650 |
1489 |
1.74 |
|
|
|
| 7 |
A1 |
1589 |
1434 |
39.68 |
|
|
|
| 8 |
A1 |
1322 |
1193 |
5.41 |
|
|
|
| 9 |
A1 |
1242 |
1121 |
1.68 |
|
|
|
| 10 |
A1 |
920 |
830 |
58.23 |
|
|
|
| 11 |
A1 |
517 |
467 |
0.00 |
|
|
|
| 12 |
A1 |
261 |
235 |
8.76 |
|
|
|
| 13 |
A2 |
3265 |
2947 |
0.00 |
|
|
|
| 14 |
A2 |
1675 |
1512 |
0.00 |
|
|
|
| 15 |
A2 |
1276 |
1151 |
0.00 |
|
|
|
| 16 |
A2 |
754 |
681 |
0.00 |
|
|
|
| 17 |
A2 |
243 |
219 |
0.00 |
|
|
|
| 18 |
A2 |
133 |
120 |
0.00 |
|
|
|
| 19 |
B1 |
3266 |
2948 |
81.59 |
|
|
|
| 20 |
B1 |
1675 |
1512 |
14.35 |
|
|
|
| 21 |
B1 |
1278 |
1153 |
1.67 |
|
|
|
| 22 |
B1 |
981 |
885 |
181.31 |
|
|
|
| 23 |
B1 |
766 |
691 |
11.13 |
|
|
|
| 24 |
B1 |
261 |
235 |
0.73 |
|
|
|
| 25 |
B1 |
91 |
82 |
18.48 |
|
|
|
| 26 |
B2 |
3471 |
3133 |
8.43 |
|
|
|
| 27 |
B2 |
3325 |
3001 |
15.43 |
|
|
|
| 28 |
B2 |
3209 |
2896 |
39.46 |
|
|
|
| 29 |
B2 |
1688 |
1524 |
15.04 |
|
|
|
| 30 |
B2 |
1645 |
1485 |
35.86 |
|
|
|
| 31 |
B2 |
1478 |
1334 |
541.94 |
|
|
|
| 32 |
B2 |
1312 |
1184 |
34.58 |
|
|
|
| 33 |
B2 |
1154 |
1042 |
148.54 |
|
|
|
| 34 |
B2 |
1005 |
907 |
2.94 |
|
|
|
| 35 |
B2 |
600 |
541 |
0.02 |
|
|
|
| 36 |
B2 |
371 |
334 |
12.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27932.8 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 25212.1 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 |
-0.599 |
-0.989 |
|
|
| 2 |
C |
0.834 |
0.964 |
|
|
| 3 |
H |
0.213 |
0.268 |
|
|
| 4 |
H |
0.213 |
0.268 |
|
|
| 5 |
O |
-0.707 |
-0.560 |
|
|
| 6 |
O |
-0.707 |
-0.560 |
|
|
| 7 |
C |
-0.267 |
0.193 |
|
|
| 8 |
C |
-0.267 |
0.193 |
|
|
| 9 |
H |
0.236 |
0.067 |
|
|
| 10 |
H |
0.236 |
0.067 |
|
|
| 11 |
H |
0.204 |
0.022 |
|
|
| 12 |
H |
0.204 |
0.022 |
|
|
| 13 |
H |
0.204 |
0.022 |
|
|
| 14 |
H |
0.204 |
0.022 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.000 |
0.000 |
1.890 |
1.890 |
| CHELPG |
0.000 |
0.000 |
1.913 |
1.913 |
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-38.622 |
0.000 |
0.000 |
| y |
0.000 |
-23.819 |
0.000 |
| z |
0.000 |
0.000 |
-40.377 |
|
| Traceless |
| | x | y | z |
| x |
-6.524 |
0.000 |
0.000 |
| y |
0.000 |
15.680 |
0.000 |
| z |
0.000 |
0.000 |
-9.156 |
|
| Polar |
| 3z2-r2 | -18.312 |
| x2-y2 | -14.803 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.964 |
0.000 |
0.000 |
| y |
0.000 |
7.767 |
0.000 |
| z |
0.000 |
0.000 |
6.868 |
<r2> (average value of r
2) Å
2
| <r2> |
191.019 |
| (<r2>)1/2 |
13.821 |