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 |
3449 |
3328 |
0.39 |
|
|
|
2 |
A |
3271 |
3157 |
9.99 |
|
|
|
3 |
A |
3254 |
3139 |
2.08 |
|
|
|
4 |
A |
3175 |
3063 |
4.37 |
|
|
|
5 |
A |
3165 |
3054 |
9.66 |
|
|
|
6 |
A |
3126 |
3016 |
39.91 |
|
|
|
7 |
A |
1517 |
1464 |
7.15 |
|
|
|
8 |
A |
1494 |
1442 |
5.73 |
|
|
|
9 |
A |
1437 |
1387 |
2.59 |
|
|
|
10 |
A |
1305 |
1259 |
59.82 |
|
|
|
11 |
A |
1211 |
1168 |
0.32 |
|
|
|
12 |
A |
1180 |
1139 |
5.91 |
|
|
|
13 |
A |
1177 |
1136 |
60.33 |
|
|
|
14 |
A |
1150 |
1110 |
0.39 |
|
|
|
15 |
A |
1094 |
1056 |
4.86 |
|
|
|
16 |
A |
1064 |
1027 |
32.40 |
|
|
|
17 |
A |
958 |
924 |
12.76 |
|
|
|
18 |
A |
904 |
873 |
21.39 |
|
|
|
19 |
A |
832 |
803 |
9.34 |
|
|
|
20 |
A |
807 |
779 |
3.58 |
|
|
|
21 |
A |
756 |
729 |
5.22 |
|
|
|
22 |
A |
392 |
378 |
25.61 |
|
|
|
23 |
A |
372 |
359 |
14.45 |
|
|
|
24 |
A |
338 |
326 |
116.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18712.9 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 18056.1 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.001 |
|
|
|
2 |
C |
-0.395 |
|
|
|
3 |
C |
-0.419 |
|
|
|
4 |
O |
-0.540 |
|
|
|
5 |
H |
0.185 |
|
|
|
6 |
H |
0.200 |
|
|
|
7 |
H |
0.225 |
|
|
|
8 |
H |
0.196 |
|
|
|
9 |
H |
0.211 |
|
|
|
10 |
H |
0.336 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.348 |
1.451 |
0.703 |
1.650 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.591 |
-3.432 |
0.030 |
y |
-3.432 |
-24.170 |
-0.160 |
z |
0.030 |
-0.160 |
-23.997 |
|
Traceless |
| x | y | z |
x |
-0.507 |
-3.432 |
0.030 |
y |
-3.432 |
0.124 |
-0.160 |
z |
0.030 |
-0.160 |
0.383 |
|
Polar |
3z2-r2 | 0.766 |
x2-y2 | -0.421 |
xy | -3.432 |
xz | 0.030 |
yz | -0.160 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.986 |
-0.295 |
0.203 |
y |
-0.295 |
4.609 |
0.024 |
z |
0.203 |
0.024 |
4.185 |
<r2> (average value of r
2) Å
2
<r2> |
74.438 |
(<r2>)1/2 |
8.628 |