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 |
3871 |
3494 |
9.98 |
|
|
|
2 |
A |
3392 |
3062 |
19.14 |
|
|
|
3 |
A |
3353 |
3026 |
1.74 |
|
|
|
4 |
A |
3312 |
2990 |
10.09 |
|
|
|
5 |
A |
3211 |
2898 |
52.56 |
|
|
|
6 |
A |
3169 |
2860 |
52.60 |
|
|
|
7 |
A |
1864 |
1683 |
2.73 |
|
|
|
8 |
A |
1691 |
1526 |
0.69 |
|
|
|
9 |
A |
1622 |
1464 |
10.74 |
|
|
|
10 |
A |
1568 |
1415 |
8.81 |
|
|
|
11 |
A |
1448 |
1307 |
0.07 |
|
|
|
12 |
A |
1387 |
1252 |
8.76 |
|
|
|
13 |
A |
1347 |
1215 |
83.00 |
|
|
|
14 |
A |
1250 |
1128 |
17.88 |
|
|
|
15 |
A |
1167 |
1053 |
2.03 |
|
|
|
16 |
A |
1125 |
1015 |
19.31 |
|
|
|
17 |
A |
1114 |
1006 |
129.75 |
|
|
|
18 |
A |
1078 |
973 |
17.12 |
|
|
|
19 |
A |
969 |
875 |
8.39 |
|
|
|
20 |
A |
694 |
626 |
6.41 |
|
|
|
21 |
A |
498 |
449 |
5.55 |
|
|
|
22 |
A |
341 |
308 |
14.12 |
|
|
|
23 |
A |
278 |
251 |
179.76 |
|
|
|
24 |
A |
103 |
93 |
1.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19924.4 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 17983.8 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 |
-0.120 |
|
|
|
2 |
C |
-0.221 |
|
|
|
3 |
C |
-0.424 |
|
|
|
4 |
O |
-0.678 |
|
|
|
5 |
H |
0.197 |
|
|
|
6 |
H |
0.200 |
|
|
|
7 |
H |
0.248 |
|
|
|
8 |
H |
0.217 |
|
|
|
9 |
H |
0.205 |
|
|
|
10 |
H |
0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.311 |
1.834 |
0.782 |
2.018 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.714 |
3.399 |
1.274 |
y |
3.399 |
-24.443 |
-1.320 |
z |
1.274 |
-1.320 |
-26.852 |
|
Traceless |
| x | y | z |
x |
4.934 |
3.399 |
1.274 |
y |
3.399 |
-0.660 |
-1.320 |
z |
1.274 |
-1.320 |
-4.274 |
|
Polar |
3z2-r2 | -8.548 |
x2-y2 | 3.729 |
xy | 3.399 |
xz | 1.274 |
yz | -1.320 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.901 |
-0.224 |
0.769 |
y |
-0.224 |
4.158 |
-0.499 |
z |
0.769 |
-0.499 |
2.770 |
<r2> (average value of r
2) Å
2
<r2> |
93.480 |
(<r2>)1/2 |
9.669 |