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 |
A1 |
3058 |
3019 |
25.26 |
109.56 |
0.29 |
0.45 |
2 |
A1 |
2910 |
2872 |
76.61 |
300.52 |
0.02 |
0.04 |
3 |
A1 |
1484 |
1464 |
2.79 |
5.59 |
0.75 |
0.86 |
4 |
A1 |
1457 |
1438 |
0.04 |
3.36 |
0.74 |
0.85 |
5 |
A1 |
1241 |
1225 |
5.60 |
0.38 |
0.73 |
0.84 |
6 |
A1 |
911 |
899 |
36.34 |
7.45 |
0.29 |
0.45 |
7 |
A1 |
409 |
403 |
2.31 |
1.22 |
0.15 |
0.26 |
8 |
A2 |
2948 |
2909 |
0.00 |
25.25 |
0.75 |
0.86 |
9 |
A2 |
1452 |
1433 |
0.00 |
13.01 |
0.75 |
0.86 |
10 |
A2 |
1140 |
1125 |
0.00 |
2.02 |
0.75 |
0.86 |
11 |
A2 |
208 |
205 |
0.00 |
0.27 |
0.75 |
0.86 |
12 |
B1 |
2942 |
2904 |
153.11 |
116.98 |
0.75 |
0.86 |
13 |
B1 |
1461 |
1442 |
12.47 |
0.07 |
0.75 |
0.86 |
14 |
B1 |
1168 |
1153 |
6.97 |
0.01 |
0.75 |
0.86 |
15 |
B1 |
245 |
241 |
5.23 |
0.01 |
0.75 |
0.86 |
16 |
B2 |
3057 |
3017 |
36.52 |
70.68 |
0.75 |
0.86 |
17 |
B2 |
2897 |
2860 |
69.82 |
3.79 |
0.75 |
0.86 |
18 |
B2 |
1467 |
1448 |
11.70 |
1.81 |
0.75 |
0.86 |
19 |
B2 |
1431 |
1412 |
2.84 |
1.87 |
0.75 |
0.86 |
20 |
B2 |
1157 |
1142 |
72.45 |
0.13 |
0.75 |
0.86 |
21 |
B2 |
1089 |
1075 |
71.91 |
2.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17065.2 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 16843.3 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 |
-0.572 |
|
|
|
2 |
C |
-0.018 |
|
|
|
3 |
C |
-0.018 |
|
|
|
4 |
H |
0.104 |
|
|
|
5 |
H |
0.104 |
|
|
|
6 |
H |
0.100 |
|
|
|
7 |
H |
0.100 |
|
|
|
8 |
H |
0.100 |
|
|
|
9 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.220 |
1.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.361 |
0.000 |
0.000 |
y |
0.000 |
-17.626 |
0.000 |
z |
0.000 |
0.000 |
-21.485 |
|
Traceless |
| x | y | z |
x |
-0.806 |
0.000 |
0.000 |
y |
0.000 |
3.298 |
0.000 |
z |
0.000 |
0.000 |
-2.492 |
|
Polar |
3z2-r2 | -4.983 |
x2-y2 | -2.736 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.654 |
0.000 |
0.000 |
y |
0.000 |
5.895 |
0.000 |
z |
0.000 |
0.000 |
4.747 |
<r2> (average value of r
2) Å
2
<r2> |
52.952 |
(<r2>)1/2 |
7.277 |