Vibrational Frequencies calculated at B3LYP/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 |
3176 |
3065 |
14.58 |
|
|
|
2 |
A |
3146 |
3035 |
2.15 |
|
|
|
3 |
A |
3143 |
3033 |
9.97 |
|
|
|
4 |
A |
3111 |
3002 |
2.13 |
|
|
|
5 |
A |
3075 |
2967 |
6.03 |
|
|
|
6 |
A |
1913 |
1846 |
414.45 |
|
|
|
7 |
A |
1571 |
1516 |
5.88 |
|
|
|
8 |
A |
1554 |
1499 |
12.70 |
|
|
|
9 |
A |
1551 |
1497 |
9.24 |
|
|
|
10 |
A |
1470 |
1419 |
12.19 |
|
|
|
11 |
A |
1405 |
1356 |
14.17 |
|
|
|
12 |
A |
1317 |
1271 |
0.01 |
|
|
|
13 |
A |
1177 |
1136 |
5.92 |
|
|
|
14 |
A |
1143 |
1102 |
177.83 |
|
|
|
15 |
A |
1142 |
1102 |
275.63 |
|
|
|
16 |
A |
1004 |
969 |
26.61 |
|
|
|
17 |
A |
877 |
847 |
161.30 |
|
|
|
18 |
A |
850 |
820 |
2.31 |
|
|
|
19 |
A |
623 |
601 |
21.01 |
|
|
|
20 |
A |
585 |
565 |
122.97 |
|
|
|
21 |
A |
482 |
465 |
5.54 |
|
|
|
22 |
A |
366 |
353 |
33.77 |
|
|
|
23 |
A |
304 |
293 |
11.54 |
|
|
|
24 |
A |
247 |
238 |
0.66 |
|
|
|
25 |
A |
186 |
179 |
0.98 |
|
|
|
26 |
A |
103 |
100 |
2.03 |
|
|
|
27 |
A |
71 |
69 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17795.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 17171.0 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.483 |
|
|
-0.331 |
2 |
H |
0.246 |
|
|
0.050 |
3 |
H |
0.246 |
|
|
0.050 |
4 |
C |
-0.164 |
|
|
0.291 |
5 |
H |
0.223 |
|
|
0.147 |
6 |
H |
0.210 |
|
|
0.139 |
7 |
H |
0.223 |
|
|
0.147 |
8 |
C |
-0.576 |
|
|
-0.475 |
9 |
O |
-0.387 |
|
|
-0.366 |
10 |
Cl |
-0.141 |
|
|
-0.314 |
11 |
C |
0.604 |
|
|
0.663 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.219 |
-1.179 |
-0.001 |
4.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-4.230 |
-1.106 |
-0.001 |
4.372 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.613 |
1.269 |
-0.001 |
y |
1.269 |
-45.910 |
0.001 |
z |
-0.001 |
0.001 |
-40.971 |
|
Traceless |
| x | y | z |
x |
0.827 |
1.269 |
-0.001 |
y |
1.269 |
-4.118 |
0.001 |
z |
-0.001 |
0.001 |
3.291 |
|
Polar |
3z2-r2 | 6.583 |
x2-y2 | 3.297 |
xy | 1.269 |
xz | -0.001 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.282 |
-0.267 |
0.000 |
y |
-0.267 |
7.669 |
0.001 |
z |
0.000 |
0.001 |
3.996 |
<r2> (average value of r
2) Å
2
<r2> |
242.171 |
(<r2>)1/2 |
15.562 |