Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3696 |
3648 |
59.18 |
|
|
|
2 |
A' |
3186 |
3144 |
4.30 |
|
|
|
3 |
A' |
3136 |
3095 |
2.17 |
|
|
|
4 |
A' |
3095 |
3054 |
6.67 |
|
|
|
5 |
A' |
1735 |
1713 |
332.14 |
|
|
|
6 |
A' |
1637 |
1616 |
15.19 |
|
|
|
7 |
A' |
1418 |
1399 |
18.22 |
|
|
|
8 |
A' |
1324 |
1306 |
43.78 |
|
|
|
9 |
A' |
1288 |
1272 |
2.02 |
|
|
|
10 |
A' |
1170 |
1154 |
159.67 |
|
|
|
11 |
A' |
1004 |
991 |
101.75 |
|
|
|
12 |
A' |
810 |
799 |
5.74 |
|
|
|
13 |
A' |
571 |
563 |
38.64 |
|
|
|
14 |
A' |
521 |
515 |
4.92 |
|
|
|
15 |
A' |
277 |
273 |
0.88 |
|
|
|
16 |
A" |
1005 |
992 |
18.65 |
|
|
|
17 |
A" |
973 |
960 |
32.35 |
|
|
|
18 |
A" |
813 |
803 |
31.33 |
|
|
|
19 |
A" |
586 |
578 |
76.63 |
|
|
|
20 |
A" |
464 |
458 |
12.58 |
|
|
|
21 |
A" |
87 |
86 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14396.7 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 14209.5 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.528 |
|
|
|
2 |
H |
0.242 |
|
|
|
3 |
O |
-0.721 |
|
|
|
4 |
C |
0.906 |
|
|
|
5 |
C |
-0.052 |
|
|
|
6 |
H |
0.113 |
|
|
|
7 |
C |
-0.229 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.804 |
-2.013 |
0.000 |
2.168 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.494 |
5.035 |
0.000 |
y |
5.035 |
-29.315 |
0.000 |
z |
0.000 |
0.000 |
-30.365 |
|
Traceless |
| x | y | z |
x |
3.346 |
5.035 |
0.000 |
y |
5.035 |
-0.885 |
0.000 |
z |
0.000 |
0.000 |
-2.460 |
|
Polar |
3z2-r2 | -4.920 |
x2-y2 | 2.821 |
xy | 5.035 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.944 |
-0.085 |
0.000 |
y |
-0.085 |
9.775 |
0.000 |
z |
0.000 |
0.000 |
4.652 |
<r2> (average value of r
2) Å
2
<r2> |
110.880 |
(<r2>)1/2 |
10.530 |