Vibrational Frequencies calculated at B97D3/daug-cc-pVDZ
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' |
3075 |
3075 |
25.39 |
|
|
|
2 |
A' |
2995 |
2995 |
23.82 |
|
|
|
3 |
A' |
2952 |
2952 |
33.02 |
|
|
|
4 |
A' |
2786 |
2786 |
169.93 |
|
|
|
5 |
A' |
1743 |
1743 |
166.75 |
|
|
|
6 |
A' |
1448 |
1448 |
6.87 |
|
|
|
7 |
A' |
1397 |
1397 |
12.17 |
|
|
|
8 |
A' |
1373 |
1373 |
15.90 |
|
|
|
9 |
A' |
1359 |
1359 |
2.40 |
|
|
|
10 |
A' |
1316 |
1316 |
10.83 |
|
|
|
11 |
A' |
1084 |
1084 |
11.59 |
|
|
|
12 |
A' |
978 |
978 |
1.10 |
|
|
|
13 |
A' |
835 |
835 |
24.61 |
|
|
|
14 |
A' |
653 |
653 |
4.35 |
|
|
|
15 |
A' |
249 |
249 |
7.92 |
|
|
|
16 |
A" |
3077 |
3077 |
26.66 |
|
|
|
17 |
A" |
2981 |
2981 |
11.75 |
|
|
|
18 |
A" |
1442 |
1442 |
6.43 |
|
|
|
19 |
A" |
1238 |
1238 |
0.39 |
|
|
|
20 |
A" |
1104 |
1104 |
0.62 |
|
|
|
21 |
A" |
874 |
874 |
1.36 |
|
|
|
22 |
A" |
639 |
639 |
3.12 |
|
|
|
23 |
A" |
219 |
219 |
0.48 |
|
|
|
24 |
A" |
127 |
127 |
1.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17970.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17970.5 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 B97D3/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.908 |
|
|
|
2 |
C |
1.080 |
|
|
|
3 |
C |
0.854 |
|
|
|
4 |
O |
-0.571 |
|
|
|
5 |
H |
-0.317 |
|
|
|
6 |
H |
-0.209 |
|
|
|
7 |
H |
-0.209 |
|
|
|
8 |
H |
-0.526 |
|
|
|
9 |
H |
-0.526 |
|
|
|
10 |
H |
-0.482 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.078 |
2.716 |
0.000 |
2.717 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.663 |
-1.610 |
0.000 |
y |
-1.610 |
-28.924 |
0.000 |
z |
0.000 |
0.000 |
-24.519 |
|
Traceless |
| x | y | z |
x |
2.058 |
-1.610 |
0.000 |
y |
-1.610 |
-4.333 |
0.000 |
z |
0.000 |
0.000 |
2.275 |
|
Polar |
3z2-r2 | 4.550 |
x2-y2 | 4.261 |
xy | -1.610 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.318 |
0.069 |
0.000 |
y |
0.069 |
7.285 |
0.000 |
z |
0.000 |
0.000 |
5.308 |
<r2> (average value of r
2) Å
2
<r2> |
86.259 |
(<r2>)1/2 |
9.288 |