Vibrational Frequencies calculated at wB97X-D/6-31+G**
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 |
3291 |
3134 |
2.17 |
|
|
|
2 |
A |
3238 |
3084 |
2.98 |
|
|
|
3 |
A |
3208 |
3055 |
14.96 |
|
|
|
4 |
A |
3191 |
3039 |
4.45 |
|
|
|
5 |
A |
3171 |
3020 |
17.68 |
|
|
|
6 |
A |
3085 |
2937 |
32.69 |
|
|
|
7 |
A |
1832 |
1744 |
232.11 |
|
|
|
8 |
A |
1735 |
1653 |
28.81 |
|
|
|
9 |
A |
1498 |
1427 |
9.33 |
|
|
|
10 |
A |
1496 |
1424 |
9.95 |
|
|
|
11 |
A |
1489 |
1418 |
44.10 |
|
|
|
12 |
A |
1447 |
1378 |
88.77 |
|
|
|
13 |
A |
1349 |
1285 |
156.80 |
|
|
|
14 |
A |
1266 |
1205 |
319.47 |
|
|
|
15 |
A |
1216 |
1158 |
12.99 |
|
|
|
16 |
A |
1182 |
1126 |
0.91 |
|
|
|
17 |
A |
1090 |
1038 |
3.23 |
|
|
|
18 |
A |
1060 |
1010 |
13.69 |
|
|
|
19 |
A |
1021 |
972 |
0.58 |
|
|
|
20 |
A |
1017 |
968 |
62.45 |
|
|
|
21 |
A |
887 |
844 |
11.75 |
|
|
|
22 |
A |
838 |
798 |
31.56 |
|
|
|
23 |
A |
675 |
643 |
5.44 |
|
|
|
24 |
A |
525 |
500 |
0.04 |
|
|
|
25 |
A |
479 |
456 |
1.67 |
|
|
|
26 |
A |
344 |
327 |
16.24 |
|
|
|
27 |
A |
222 |
212 |
5.10 |
|
|
|
28 |
A |
191 |
182 |
5.69 |
|
|
|
29 |
A |
82 |
78 |
3.01 |
|
|
|
30 |
A |
31 |
29 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21076.8 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 20071.4 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.162 |
|
|
|
2 |
H |
0.173 |
|
|
|
3 |
H |
0.173 |
|
|
|
4 |
C |
-0.189 |
|
|
|
5 |
O |
-0.308 |
|
|
|
6 |
O |
-0.502 |
|
|
|
7 |
C |
0.223 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
C |
0.083 |
|
|
|
10 |
H |
0.164 |
|
|
|
11 |
H |
0.189 |
|
|
|
12 |
C |
-0.343 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.112 |
-1.609 |
-0.000 |
1.613 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.607 |
-0.714 |
-0.000 |
y |
-0.714 |
-39.190 |
-0.001 |
z |
-0.000 |
-0.001 |
-36.529 |
|
Traceless |
| x | y | z |
x |
12.252 |
-0.714 |
-0.000 |
y |
-0.714 |
-8.122 |
-0.001 |
z |
-0.000 |
-0.001 |
-4.130 |
|
Polar |
3z2-r2 | -8.261 |
x2-y2 | 13.583 |
xy | -0.714 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.060 |
0.590 |
-0.001 |
y |
0.590 |
7.623 |
0.000 |
z |
-0.001 |
0.000 |
5.377 |
<r2> (average value of r
2) Å
2
<r2> |
177.181 |
(<r2>)1/2 |
13.311 |