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 |
3262 |
3147 |
3.72 |
|
|
|
2 |
A |
3232 |
3119 |
0.60 |
|
|
|
3 |
A |
3183 |
3071 |
13.22 |
|
|
|
4 |
A |
3168 |
3057 |
3.02 |
|
|
|
5 |
A |
3134 |
3024 |
22.23 |
|
|
|
6 |
A |
3070 |
2962 |
21.05 |
|
|
|
7 |
A |
1749 |
1688 |
90.44 |
|
|
|
8 |
A |
1698 |
1639 |
30.54 |
|
|
|
9 |
A |
1563 |
1508 |
10.07 |
|
|
|
10 |
A |
1544 |
1490 |
8.88 |
|
|
|
11 |
A |
1494 |
1442 |
28.04 |
|
|
|
12 |
A |
1478 |
1426 |
33.19 |
|
|
|
13 |
A |
1354 |
1307 |
27.32 |
|
|
|
14 |
A |
1200 |
1158 |
401.11 |
|
|
|
15 |
A |
1187 |
1145 |
16.24 |
|
|
|
16 |
A |
1161 |
1121 |
0.04 |
|
|
|
17 |
A |
1111 |
1072 |
3.81 |
|
|
|
18 |
A |
1052 |
1015 |
26.59 |
|
|
|
19 |
A |
1030 |
994 |
34.20 |
|
|
|
20 |
A |
990 |
956 |
15.75 |
|
|
|
21 |
A |
835 |
806 |
7.80 |
|
|
|
22 |
A |
833 |
804 |
33.83 |
|
|
|
23 |
A |
666 |
642 |
4.87 |
|
|
|
24 |
A |
544 |
525 |
0.07 |
|
|
|
25 |
A |
482 |
465 |
0.70 |
|
|
|
26 |
A |
329 |
317 |
22.08 |
|
|
|
27 |
A |
213 |
206 |
3.93 |
|
|
|
28 |
A |
213 |
205 |
4.76 |
|
|
|
29 |
A |
115 |
111 |
5.64 |
|
|
|
30 |
A |
65 |
63 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20976.7 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 20240.4 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 |
H |
0.210 |
|
|
0.108 |
2 |
H |
0.215 |
|
|
0.090 |
3 |
H |
0.215 |
|
|
0.090 |
4 |
C |
-0.340 |
|
|
-0.057 |
5 |
O |
-0.516 |
|
|
-0.437 |
6 |
O |
-0.501 |
|
|
-0.507 |
7 |
C |
0.655 |
|
|
0.846 |
8 |
H |
0.215 |
|
|
0.197 |
9 |
C |
-0.250 |
|
|
-0.421 |
10 |
H |
0.203 |
|
|
0.169 |
11 |
H |
0.223 |
|
|
0.144 |
12 |
C |
-0.328 |
|
|
-0.223 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.178 |
-1.191 |
0.000 |
1.205 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.184 |
-1.190 |
0.000 |
1.204 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.316 |
0.946 |
-0.001 |
y |
0.946 |
-38.431 |
0.004 |
z |
-0.001 |
0.004 |
-36.028 |
|
Traceless |
| x | y | z |
x |
11.914 |
0.946 |
-0.001 |
y |
0.946 |
-7.759 |
0.004 |
z |
-0.001 |
0.004 |
-4.155 |
|
Polar |
3z2-r2 | -8.309 |
x2-y2 | 13.115 |
xy | 0.946 |
xz | -0.001 |
yz | 0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.165 |
-0.535 |
-0.000 |
y |
-0.535 |
6.193 |
0.003 |
z |
-0.000 |
0.003 |
3.067 |
<r2> (average value of r
2) Å
2
<r2> |
179.509 |
(<r2>)1/2 |
13.398 |