Vibrational Frequencies calculated at wB97X-D/TZVP
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' |
3830 |
3658 |
63.77 |
|
|
|
2 |
A' |
3155 |
3013 |
19.99 |
|
|
|
3 |
A' |
3076 |
2938 |
3.88 |
|
|
|
4 |
A' |
3075 |
2937 |
25.06 |
|
|
|
5 |
A' |
1862 |
1778 |
311.59 |
|
|
|
6 |
A' |
1506 |
1438 |
14.71 |
|
|
|
7 |
A' |
1464 |
1398 |
16.40 |
|
|
|
8 |
A' |
1440 |
1375 |
13.57 |
|
|
|
9 |
A' |
1422 |
1358 |
61.81 |
|
|
|
10 |
A' |
1321 |
1262 |
2.33 |
|
|
|
11 |
A' |
1192 |
1138 |
258.21 |
|
|
|
12 |
A' |
1103 |
1054 |
56.81 |
|
|
|
13 |
A' |
1029 |
982 |
1.63 |
|
|
|
14 |
A' |
831 |
794 |
12.91 |
|
|
|
15 |
A' |
628 |
600 |
18.53 |
|
|
|
16 |
A' |
477 |
455 |
20.67 |
|
|
|
17 |
A' |
258 |
247 |
2.70 |
|
|
|
18 |
A" |
3156 |
3014 |
21.04 |
|
|
|
19 |
A" |
3112 |
2972 |
2.32 |
|
|
|
20 |
A" |
1500 |
1433 |
8.60 |
|
|
|
21 |
A" |
1293 |
1235 |
0.06 |
|
|
|
22 |
A" |
1116 |
1066 |
0.42 |
|
|
|
23 |
A" |
816 |
779 |
19.58 |
|
|
|
24 |
A" |
655 |
625 |
98.27 |
|
|
|
25 |
A" |
518 |
495 |
25.36 |
|
|
|
26 |
A" |
192 |
183 |
0.02 |
|
|
|
27 |
A" |
73i |
69i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19976.3 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19077.4 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.224 |
|
|
|
2 |
C |
-0.239 |
|
|
|
3 |
C |
-0.349 |
|
|
|
4 |
O |
-0.290 |
|
|
|
5 |
O |
-0.327 |
|
|
|
6 |
H |
0.149 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.127 |
|
|
|
9 |
H |
0.129 |
|
|
|
10 |
H |
0.129 |
|
|
|
11 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.583 |
-0.369 |
0.000 |
1.626 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.226 |
-0.578 |
0.000 |
y |
-0.578 |
-25.204 |
0.000 |
z |
0.000 |
0.000 |
-29.447 |
|
Traceless |
| x | y | z |
x |
-7.901 |
-0.578 |
0.000 |
y |
-0.578 |
7.132 |
0.000 |
z |
0.000 |
0.000 |
0.769 |
|
Polar |
3z2-r2 | 1.537 |
x2-y2 | -10.022 |
xy | -0.578 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.598 |
-0.119 |
0.000 |
y |
-0.119 |
6.879 |
0.000 |
z |
0.000 |
0.000 |
4.885 |
<r2> (average value of r
2) Å
2
<r2> |
123.590 |
(<r2>)1/2 |
11.117 |