Vibrational Frequencies calculated at B3LYP/6-31+G**
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 |
3276 |
3159 |
12.91 |
|
|
|
2 |
A |
3152 |
3039 |
18.54 |
|
|
|
3 |
A |
3121 |
3009 |
24.63 |
|
|
|
4 |
A |
3078 |
2968 |
49.17 |
|
|
|
5 |
A |
3015 |
2907 |
59.76 |
|
|
|
6 |
A |
1505 |
1451 |
17.56 |
|
|
|
7 |
A |
1498 |
1445 |
5.21 |
|
|
|
8 |
A |
1492 |
1438 |
6.22 |
|
|
|
9 |
A |
1460 |
1408 |
3.05 |
|
|
|
10 |
A |
1289 |
1242 |
160.33 |
|
|
|
11 |
A |
1250 |
1205 |
28.05 |
|
|
|
12 |
A |
1169 |
1127 |
2.06 |
|
|
|
13 |
A |
1136 |
1096 |
7.90 |
|
|
|
14 |
A |
959 |
925 |
35.65 |
|
|
|
15 |
A |
586 |
565 |
55.66 |
|
|
|
16 |
A |
428 |
413 |
4.35 |
|
|
|
17 |
A |
296 |
286 |
7.41 |
|
|
|
18 |
A |
164 |
158 |
2.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14437.3 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 13920.5 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.266 |
|
|
|
2 |
C |
-0.234 |
|
|
|
3 |
C |
-0.194 |
|
|
|
4 |
H |
0.154 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.989 |
1.106 |
-0.352 |
1.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.074 |
-0.206 |
-0.573 |
y |
-0.206 |
-20.217 |
-0.453 |
z |
-0.573 |
-0.453 |
-21.151 |
|
Traceless |
| x | y | z |
x |
3.610 |
-0.206 |
-0.573 |
y |
-0.206 |
-1.105 |
-0.453 |
z |
-0.573 |
-0.453 |
-2.505 |
|
Polar |
3z2-r2 | -5.011 |
x2-y2 | 3.144 |
xy | -0.206 |
xz | -0.573 |
yz | -0.453 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.500 |
0.162 |
0.023 |
y |
0.162 |
4.049 |
0.017 |
z |
0.023 |
0.017 |
4.214 |
<r2> (average value of r
2) Å
2
<r2> |
49.305 |
(<r2>)1/2 |
7.022 |