Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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 |
3917 |
3731 |
23.35 |
|
|
|
2 |
A |
3161 |
3011 |
24.27 |
|
|
|
3 |
A |
3152 |
3002 |
56.18 |
|
|
|
4 |
A |
3146 |
2997 |
0.12 |
|
|
|
5 |
A |
3132 |
2983 |
34.29 |
|
|
|
6 |
A |
3066 |
2921 |
15.44 |
|
|
|
7 |
A |
3053 |
2909 |
27.12 |
|
|
|
8 |
A |
3011 |
2868 |
59.37 |
|
|
|
9 |
A |
1518 |
1446 |
9.05 |
|
|
|
10 |
A |
1508 |
1437 |
5.14 |
|
|
|
11 |
A |
1494 |
1423 |
2.69 |
|
|
|
12 |
A |
1490 |
1420 |
0.41 |
|
|
|
13 |
A |
1442 |
1373 |
23.52 |
|
|
|
14 |
A |
1423 |
1356 |
28.17 |
|
|
|
15 |
A |
1398 |
1332 |
0.59 |
|
|
|
16 |
A |
1379 |
1314 |
17.88 |
|
|
|
17 |
A |
1280 |
1220 |
52.40 |
|
|
|
18 |
A |
1202 |
1145 |
51.33 |
|
|
|
19 |
A |
1176 |
1120 |
15.21 |
|
|
|
20 |
A |
1095 |
1043 |
27.69 |
|
|
|
21 |
A |
989 |
942 |
41.87 |
|
|
|
22 |
A |
958 |
912 |
0.69 |
|
|
|
23 |
A |
935 |
890 |
0.39 |
|
|
|
24 |
A |
837 |
798 |
3.53 |
|
|
|
25 |
A |
488 |
465 |
7.44 |
|
|
|
26 |
A |
423 |
403 |
10.54 |
|
|
|
27 |
A |
373 |
355 |
0.93 |
|
|
|
28 |
A |
293 |
280 |
126.37 |
|
|
|
29 |
A |
263 |
250 |
5.11 |
|
|
|
30 |
A |
215 |
205 |
6.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23907.4 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 22774.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.114 |
|
|
|
2 |
C |
-0.540 |
|
|
|
3 |
C |
-0.491 |
|
|
|
4 |
O |
-0.521 |
|
|
|
5 |
H |
0.127 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
H |
0.172 |
|
|
|
8 |
H |
0.158 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.151 |
|
|
|
11 |
H |
0.167 |
|
|
|
12 |
H |
0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.234 |
-0.890 |
0.956 |
1.797 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.308 |
-2.895 |
-0.289 |
y |
-2.895 |
-27.277 |
1.237 |
z |
-0.289 |
1.237 |
-26.986 |
|
Traceless |
| x | y | z |
x |
1.823 |
-2.895 |
-0.289 |
y |
-2.895 |
-1.130 |
1.237 |
z |
-0.289 |
1.237 |
-0.693 |
|
Polar |
3z2-r2 | -1.386 |
x2-y2 | 1.969 |
xy | -2.895 |
xz | -0.289 |
yz | 1.237 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.477 |
-0.062 |
-0.013 |
y |
-0.062 |
6.248 |
-0.031 |
z |
-0.013 |
-0.031 |
5.760 |
<r2> (average value of r
2) Å
2
<r2> |
89.253 |
(<r2>)1/2 |
9.447 |