Vibrational Frequencies calculated at wB97X-D/aug-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 |
A1 |
3122 |
2989 |
17.14 |
238.59 |
0.06 |
0.12 |
2 |
A1 |
1542 |
1476 |
2.92 |
3.31 |
0.14 |
0.24 |
3 |
A1 |
1322 |
1266 |
16.43 |
30.85 |
0.12 |
0.21 |
4 |
A1 |
1160 |
1111 |
0.01 |
2.76 |
0.25 |
0.40 |
5 |
A1 |
914 |
875 |
75.59 |
8.52 |
0.71 |
0.83 |
6 |
A2 |
3208 |
3071 |
0.00 |
106.51 |
0.75 |
0.86 |
7 |
A2 |
1165 |
1115 |
0.00 |
0.76 |
0.75 |
0.86 |
8 |
A2 |
1046 |
1001 |
0.00 |
0.05 |
0.75 |
0.86 |
9 |
B1 |
3222 |
3085 |
40.57 |
20.40 |
0.75 |
0.86 |
10 |
B1 |
1168 |
1119 |
4.38 |
3.16 |
0.75 |
0.86 |
11 |
B1 |
819 |
784 |
0.23 |
2.70 |
0.75 |
0.86 |
12 |
B2 |
3114 |
2981 |
37.59 |
9.48 |
0.75 |
0.86 |
13 |
B2 |
1494 |
1430 |
0.47 |
3.02 |
0.75 |
0.86 |
14 |
B2 |
1160 |
1110 |
0.16 |
0.21 |
0.75 |
0.86 |
15 |
B2 |
888 |
850 |
10.10 |
4.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12671.3 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 12130.3 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 wB97X-D/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.572 |
|
|
|
2 |
C |
0.993 |
|
|
|
3 |
C |
0.993 |
|
|
|
4 |
H |
-0.354 |
|
|
|
5 |
H |
-0.354 |
|
|
|
6 |
H |
-0.354 |
|
|
|
7 |
H |
-0.354 |
|
|
|
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 |
-1.914 |
1.914 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.343 |
0.000 |
0.000 |
y |
0.000 |
-16.405 |
0.000 |
z |
0.000 |
0.000 |
-20.968 |
|
Traceless |
| x | y | z |
x |
1.343 |
0.000 |
0.000 |
y |
0.000 |
2.751 |
0.000 |
z |
0.000 |
0.000 |
-4.094 |
|
Polar |
3z2-r2 | -8.188 |
x2-y2 | -0.938 |
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 |
3.908 |
0.000 |
0.000 |
y |
0.000 |
4.827 |
0.000 |
z |
0.000 |
0.000 |
3.928 |
<r2> (average value of r
2) Å
2
<r2> |
36.561 |
(<r2>)1/2 |
6.047 |