Vibrational Frequencies calculated at B1B95/6-311G**
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 |
3277 |
3146 |
16.93 |
|
|
|
2 |
A |
3167 |
3041 |
20.77 |
|
|
|
3 |
A |
3120 |
2995 |
23.82 |
|
|
|
4 |
A |
3090 |
2967 |
52.83 |
|
|
|
5 |
A |
3025 |
2904 |
53.60 |
|
|
|
6 |
A |
1507 |
1447 |
18.56 |
|
|
|
7 |
A |
1499 |
1439 |
3.68 |
|
|
|
8 |
A |
1489 |
1429 |
8.61 |
|
|
|
9 |
A |
1458 |
1400 |
2.54 |
|
|
|
10 |
A |
1321 |
1268 |
148.67 |
|
|
|
11 |
A |
1260 |
1210 |
19.42 |
|
|
|
12 |
A |
1175 |
1128 |
1.59 |
|
|
|
13 |
A |
1144 |
1098 |
5.54 |
|
|
|
14 |
A |
996 |
956 |
33.30 |
|
|
|
15 |
A |
603 |
579 |
47.87 |
|
|
|
16 |
A |
425 |
408 |
3.47 |
|
|
|
17 |
A |
308 |
295 |
6.69 |
|
|
|
18 |
A |
174 |
167 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14518.2 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13938.9 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.271 |
|
|
|
2 |
C |
-0.161 |
|
|
|
3 |
C |
-0.156 |
|
|
|
4 |
H |
0.132 |
|
|
|
5 |
H |
0.122 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.119 |
|
|
|
8 |
H |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.903 |
1.005 |
-0.316 |
1.388 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.639 |
-0.169 |
-0.512 |
y |
-0.169 |
-19.589 |
-0.351 |
z |
-0.512 |
-0.351 |
-20.341 |
|
Traceless |
| x | y | z |
x |
3.325 |
-0.169 |
-0.512 |
y |
-0.169 |
-1.099 |
-0.351 |
z |
-0.512 |
-0.351 |
-2.226 |
|
Polar |
3z2-r2 | -4.453 |
x2-y2 | 2.949 |
xy | -0.169 |
xz | -0.512 |
yz | -0.351 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.081 |
0.090 |
-0.016 |
y |
0.090 |
3.716 |
-0.079 |
z |
-0.016 |
-0.079 |
3.288 |
<r2> (average value of r
2) Å
2
<r2> |
48.157 |
(<r2>)1/2 |
6.940 |