Vibrational Frequencies calculated at wB97X-D/LANL2DZ
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 |
3199 |
3199 |
38.28 |
78.80 |
0.34 |
0.51 |
2 |
A1 |
3021 |
3021 |
77.33 |
262.33 |
0.03 |
0.05 |
3 |
A1 |
1545 |
1545 |
4.70 |
21.94 |
0.75 |
0.86 |
4 |
A1 |
1513 |
1513 |
0.06 |
10.57 |
0.73 |
0.84 |
5 |
A1 |
1264 |
1264 |
0.03 |
7.50 |
0.58 |
0.74 |
6 |
A1 |
907 |
907 |
30.00 |
16.38 |
0.31 |
0.47 |
7 |
A1 |
402 |
402 |
4.91 |
0.28 |
0.12 |
0.21 |
8 |
A2 |
3094 |
3094 |
0.00 |
15.12 |
0.75 |
0.86 |
9 |
A2 |
1519 |
1519 |
0.00 |
36.52 |
0.75 |
0.86 |
10 |
A2 |
1156 |
1156 |
0.00 |
14.19 |
0.75 |
0.86 |
11 |
A2 |
203 |
203 |
0.00 |
0.34 |
0.75 |
0.86 |
12 |
B1 |
3090 |
3090 |
183.33 |
88.01 |
0.75 |
0.86 |
13 |
B1 |
1530 |
1530 |
26.37 |
0.64 |
0.75 |
0.86 |
14 |
B1 |
1186 |
1186 |
2.32 |
3.97 |
0.75 |
0.86 |
15 |
B1 |
237 |
237 |
10.06 |
0.01 |
0.75 |
0.86 |
16 |
B2 |
3195 |
3195 |
36.30 |
69.30 |
0.75 |
0.86 |
17 |
B2 |
3013 |
3013 |
70.84 |
0.53 |
0.75 |
0.86 |
18 |
B2 |
1528 |
1528 |
19.07 |
3.33 |
0.75 |
0.86 |
19 |
B2 |
1488 |
1488 |
0.09 |
7.08 |
0.75 |
0.86 |
20 |
B2 |
1199 |
1199 |
77.19 |
0.05 |
0.75 |
0.86 |
21 |
B2 |
1116 |
1116 |
31.84 |
9.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17702.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17702.2 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.340 |
|
|
|
2 |
C |
-0.437 |
|
|
|
3 |
C |
-0.437 |
|
|
|
4 |
H |
0.227 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.190 |
|
|
|
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 |
-1.962 |
1.962 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.757 |
0.000 |
0.000 |
y |
0.000 |
-16.063 |
0.000 |
z |
0.000 |
0.000 |
-21.225 |
|
Traceless |
| x | y | z |
x |
-1.113 |
0.000 |
0.000 |
y |
0.000 |
4.428 |
0.000 |
z |
0.000 |
0.000 |
-3.315 |
|
Polar |
3z2-r2 | -6.629 |
x2-y2 | -3.694 |
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 |
3.346 |
0.000 |
0.000 |
y |
0.000 |
4.218 |
0.000 |
z |
0.000 |
0.000 |
3.378 |
<r2> (average value of r
2) Å
2
<r2> |
53.784 |
(<r2>)1/2 |
7.334 |