Vibrational Frequencies calculated at HF/TZVP
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' |
3245 |
2948 |
39.64 |
|
|
|
2 |
A' |
3234 |
2938 |
38.20 |
|
|
|
3 |
A' |
3192 |
2900 |
12.66 |
|
|
|
4 |
A' |
3164 |
2875 |
31.58 |
|
|
|
5 |
A' |
1631 |
1482 |
5.40 |
|
|
|
6 |
A' |
1619 |
1471 |
1.17 |
|
|
|
7 |
A' |
1613 |
1466 |
2.29 |
|
|
|
8 |
A' |
1541 |
1400 |
0.37 |
|
|
|
9 |
A' |
1505 |
1368 |
13.15 |
|
|
|
10 |
A' |
1403 |
1275 |
38.70 |
|
|
|
11 |
A' |
1203 |
1093 |
0.66 |
|
|
|
12 |
A' |
1099 |
998 |
1.62 |
|
|
|
13 |
A' |
965 |
877 |
9.93 |
|
|
|
14 |
A' |
784 |
713 |
62.01 |
|
|
|
15 |
A' |
385 |
349 |
4.69 |
|
|
|
16 |
A' |
254 |
231 |
2.72 |
|
|
|
17 |
A" |
3305 |
3003 |
22.20 |
|
|
|
18 |
A" |
3236 |
2941 |
52.54 |
|
|
|
19 |
A" |
3211 |
2917 |
7.23 |
|
|
|
20 |
A" |
1617 |
1469 |
7.49 |
|
|
|
21 |
A" |
1430 |
1299 |
0.00 |
|
|
|
22 |
A" |
1353 |
1229 |
0.42 |
|
|
|
23 |
A" |
1190 |
1081 |
0.71 |
|
|
|
24 |
A" |
939 |
853 |
0.04 |
|
|
|
25 |
A" |
806 |
733 |
1.73 |
|
|
|
26 |
A" |
248 |
226 |
0.01 |
|
|
|
27 |
A" |
123 |
112 |
2.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22147.2 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 20123.0 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.035 |
|
|
|
2 |
C |
-0.097 |
|
|
|
3 |
C |
-0.270 |
|
|
|
4 |
Cl |
-0.218 |
|
|
|
5 |
H |
0.102 |
|
|
|
6 |
H |
0.102 |
|
|
|
7 |
H |
0.081 |
|
|
|
8 |
H |
0.081 |
|
|
|
9 |
H |
0.101 |
|
|
|
10 |
H |
0.076 |
|
|
|
11 |
H |
0.076 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.513 |
0.364 |
0.000 |
2.540 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.582 |
0.120 |
0.000 |
y |
0.120 |
-32.715 |
0.000 |
z |
0.000 |
0.000 |
-32.872 |
|
Traceless |
| x | y | z |
x |
-3.789 |
0.120 |
0.000 |
y |
0.120 |
2.012 |
0.000 |
z |
0.000 |
0.000 |
1.777 |
|
Polar |
3z2-r2 | 3.553 |
x2-y2 | -3.867 |
xy | 0.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.529 |
0.127 |
0.000 |
y |
0.127 |
5.812 |
0.000 |
z |
0.000 |
0.000 |
5.577 |
<r2> (average value of r
2) Å
2
<r2> |
152.842 |
(<r2>)1/2 |
12.363 |