Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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' |
3136 |
3000 |
26.73 |
|
|
|
2 |
A' |
3124 |
2989 |
48.08 |
|
|
|
3 |
A' |
3088 |
2954 |
3.59 |
|
|
|
4 |
A' |
3049 |
2917 |
18.39 |
|
|
|
5 |
A' |
2863 |
2738 |
98.81 |
|
|
|
6 |
A' |
1849 |
1769 |
233.36 |
|
|
|
7 |
A' |
1517 |
1451 |
17.36 |
|
|
|
8 |
A' |
1514 |
1448 |
8.25 |
|
|
|
9 |
A' |
1438 |
1375 |
0.57 |
|
|
|
10 |
A' |
1422 |
1360 |
4.28 |
|
|
|
11 |
A' |
1328 |
1270 |
0.73 |
|
|
|
12 |
A' |
1193 |
1141 |
9.22 |
|
|
|
13 |
A' |
1189 |
1138 |
0.12 |
|
|
|
14 |
A' |
931 |
891 |
19.52 |
|
|
|
15 |
A' |
856 |
819 |
19.44 |
|
|
|
16 |
A' |
553 |
529 |
5.50 |
|
|
|
17 |
A' |
361 |
345 |
7.54 |
|
|
|
18 |
A' |
339 |
324 |
0.45 |
|
|
|
19 |
A' |
244 |
233 |
0.76 |
|
|
|
20 |
A" |
3135 |
2999 |
11.22 |
|
|
|
21 |
A" |
3118 |
2983 |
7.11 |
|
|
|
22 |
A" |
3048 |
2915 |
22.17 |
|
|
|
23 |
A" |
1501 |
1436 |
2.61 |
|
|
|
24 |
A" |
1491 |
1427 |
0.26 |
|
|
|
25 |
A" |
1406 |
1345 |
5.00 |
|
|
|
26 |
A" |
1345 |
1286 |
0.57 |
|
|
|
27 |
A" |
1146 |
1096 |
1.34 |
|
|
|
28 |
A" |
994 |
951 |
0.33 |
|
|
|
29 |
A" |
960 |
918 |
0.23 |
|
|
|
30 |
A" |
935 |
894 |
1.56 |
|
|
|
31 |
A" |
331 |
317 |
0.89 |
|
|
|
32 |
A" |
219 |
209 |
0.03 |
|
|
|
33 |
A" |
30 |
28 |
7.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24825.1 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 23747.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.258 |
|
|
|
2 |
H |
0.258 |
|
|
|
3 |
H |
0.276 |
|
|
|
4 |
H |
0.276 |
|
|
|
5 |
H |
0.253 |
|
|
|
6 |
H |
0.253 |
|
|
|
7 |
C |
-1.038 |
|
|
|
8 |
C |
-1.038 |
|
|
|
9 |
H |
0.222 |
|
|
|
10 |
C |
0.640 |
|
|
|
11 |
C |
0.108 |
|
|
|
12 |
H |
0.351 |
|
|
|
13 |
O |
-0.818 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.488 |
2.956 |
0.000 |
2.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.763 |
1.183 |
0.000 |
y |
1.183 |
-38.681 |
0.000 |
z |
0.000 |
0.000 |
-30.848 |
|
Traceless |
| x | y | z |
x |
4.002 |
1.183 |
0.000 |
y |
1.183 |
-7.876 |
0.000 |
z |
0.000 |
0.000 |
3.874 |
|
Polar |
3z2-r2 | 7.748 |
x2-y2 | 7.919 |
xy | 1.183 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.446 |
-0.145 |
0.000 |
y |
-0.145 |
8.937 |
0.000 |
z |
0.000 |
0.000 |
7.606 |
<r2> (average value of r
2) Å
2
<r2> |
134.011 |
(<r2>)1/2 |
11.576 |