Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3255 |
3114 |
5.92 |
|
|
|
2 |
A' |
3183 |
3045 |
9.86 |
|
|
|
3 |
A' |
3177 |
3038 |
10.18 |
|
|
|
4 |
A' |
3153 |
3016 |
10.95 |
|
|
|
5 |
A' |
3054 |
2921 |
3.12 |
|
|
|
6 |
A' |
1824 |
1745 |
148.18 |
|
|
|
7 |
A' |
1503 |
1438 |
13.54 |
|
|
|
8 |
A' |
1463 |
1400 |
13.51 |
|
|
|
9 |
A' |
1424 |
1362 |
121.92 |
|
|
|
10 |
A' |
1381 |
1321 |
14.74 |
|
|
|
11 |
A' |
1229 |
1175 |
7.27 |
|
|
|
12 |
A' |
1201 |
1149 |
82.50 |
|
|
|
13 |
A' |
1117 |
1068 |
14.95 |
|
|
|
14 |
A' |
1070 |
1023 |
10.35 |
|
|
|
15 |
A' |
976 |
933 |
48.89 |
|
|
|
16 |
A' |
929 |
889 |
19.65 |
|
|
|
17 |
A' |
821 |
785 |
2.78 |
|
|
|
18 |
A' |
760 |
727 |
0.26 |
|
|
|
19 |
A' |
600 |
574 |
10.93 |
|
|
|
20 |
A' |
379 |
362 |
4.35 |
|
|
|
21 |
A' |
242 |
231 |
4.38 |
|
|
|
22 |
A" |
3242 |
3101 |
0.26 |
|
|
|
23 |
A" |
3149 |
3012 |
15.42 |
|
|
|
24 |
A" |
3123 |
2987 |
9.19 |
|
|
|
25 |
A" |
1480 |
1416 |
11.66 |
|
|
|
26 |
A" |
1456 |
1393 |
6.58 |
|
|
|
27 |
A" |
1219 |
1166 |
0.25 |
|
|
|
28 |
A" |
1124 |
1075 |
1.75 |
|
|
|
29 |
A" |
1104 |
1056 |
2.80 |
|
|
|
30 |
A" |
1055 |
1009 |
4.93 |
|
|
|
31 |
A" |
890 |
851 |
0.32 |
|
|
|
32 |
A" |
841 |
804 |
6.36 |
|
|
|
33 |
A" |
606 |
580 |
1.53 |
|
|
|
34 |
A" |
259 |
248 |
0.34 |
|
|
|
35 |
A" |
75 |
72 |
0.00 |
|
|
|
36 |
A" |
53 |
51 |
2.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26208.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 25068.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.322 |
|
|
|
2 |
C |
0.243 |
|
|
|
3 |
C |
-0.348 |
|
|
|
4 |
C |
-0.287 |
|
|
|
5 |
C |
-0.222 |
|
|
|
6 |
C |
-0.222 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.133 |
|
|
|
11 |
H |
0.160 |
|
|
|
12 |
H |
0.141 |
|
|
|
13 |
H |
0.160 |
|
|
|
14 |
H |
0.141 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.828 |
-0.023 |
0.000 |
2.829 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.507 |
-0.933 |
0.000 |
y |
-0.933 |
-34.057 |
0.000 |
z |
0.000 |
0.000 |
-35.934 |
|
Traceless |
| x | y | z |
x |
-4.511 |
-0.933 |
0.000 |
y |
-0.933 |
3.663 |
0.000 |
z |
0.000 |
0.000 |
0.848 |
|
Polar |
3z2-r2 | 1.695 |
x2-y2 | -5.449 |
xy | -0.933 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.007 |
0.121 |
0.000 |
y |
0.121 |
9.679 |
0.000 |
z |
0.000 |
0.000 |
7.014 |
<r2> (average value of r
2) Å
2
<r2> |
167.556 |
(<r2>)1/2 |
12.944 |