Vibrational Frequencies calculated at HF/Def2TZVPP
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' |
3231 |
2929 |
37.32 |
|
|
|
2 |
A' |
3219 |
2918 |
48.97 |
|
|
|
3 |
A' |
3174 |
2877 |
26.76 |
|
|
|
4 |
A' |
3157 |
2861 |
23.85 |
|
|
|
5 |
A' |
3146 |
2852 |
35.52 |
|
|
|
6 |
A' |
1631 |
1478 |
5.94 |
|
|
|
7 |
A' |
1618 |
1466 |
1.82 |
|
|
|
8 |
A' |
1614 |
1463 |
0.61 |
|
|
|
9 |
A' |
1608 |
1458 |
0.77 |
|
|
|
10 |
A' |
1540 |
1396 |
1.85 |
|
|
|
11 |
A' |
1529 |
1386 |
7.17 |
|
|
|
12 |
A' |
1464 |
1327 |
15.83 |
|
|
|
13 |
A' |
1376 |
1248 |
20.91 |
|
|
|
14 |
A' |
1209 |
1095 |
1.33 |
|
|
|
15 |
A' |
1125 |
1019 |
1.28 |
|
|
|
16 |
A' |
1085 |
984 |
2.62 |
|
|
|
17 |
A' |
965 |
875 |
0.06 |
|
|
|
18 |
A' |
789 |
715 |
63.97 |
|
|
|
19 |
A' |
423 |
383 |
1.25 |
|
|
|
20 |
A' |
353 |
320 |
3.60 |
|
|
|
21 |
A' |
169 |
153 |
1.66 |
|
|
|
22 |
A" |
3287 |
2979 |
21.32 |
|
|
|
23 |
A" |
3220 |
2918 |
92.84 |
|
|
|
24 |
A" |
3205 |
2905 |
0.00 |
|
|
|
25 |
A" |
3167 |
2870 |
9.02 |
|
|
|
26 |
A" |
1615 |
1464 |
6.54 |
|
|
|
27 |
A" |
1437 |
1303 |
0.17 |
|
|
|
28 |
A" |
1417 |
1284 |
0.62 |
|
|
|
29 |
A" |
1337 |
1212 |
0.13 |
|
|
|
30 |
A" |
1198 |
1086 |
0.26 |
|
|
|
31 |
A" |
1003 |
909 |
0.47 |
|
|
|
32 |
A" |
850 |
771 |
0.00 |
|
|
|
33 |
A" |
791 |
717 |
2.48 |
|
|
|
34 |
A" |
265 |
240 |
0.05 |
|
|
|
35 |
A" |
120 |
108 |
0.31 |
|
|
|
36 |
A" |
113 |
103 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 28724.1 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 26035.5 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.023 |
|
|
|
2 |
H |
0.074 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
C |
-0.060 |
|
|
|
5 |
H |
0.044 |
|
|
|
6 |
H |
0.044 |
|
|
|
7 |
C |
-0.045 |
|
|
|
8 |
H |
0.033 |
|
|
|
9 |
H |
0.033 |
|
|
|
10 |
C |
-0.182 |
|
|
|
11 |
H |
0.051 |
|
|
|
12 |
H |
0.051 |
|
|
|
13 |
H |
0.063 |
|
|
|
14 |
Cl |
-0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.011 |
1.431 |
0.000 |
2.469 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.743 |
-2.925 |
0.000 |
y |
-2.925 |
-43.130 |
0.000 |
z |
0.000 |
0.000 |
-39.333 |
|
Traceless |
| x | y | z |
x |
-0.512 |
-2.925 |
0.000 |
y |
-2.925 |
-2.592 |
0.000 |
z |
0.000 |
0.000 |
3.104 |
|
Polar |
3z2-r2 | 6.207 |
x2-y2 | 1.387 |
xy | -2.925 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.151 |
1.514 |
0.000 |
y |
1.514 |
9.790 |
0.000 |
z |
0.000 |
0.000 |
7.346 |
<r2> (average value of r
2) Å
2
<r2> |
255.972 |
(<r2>)1/2 |
15.999 |