Vibrational Frequencies calculated at HF/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 |
3387 |
3075 |
10.98 |
|
|
|
2 |
A |
3327 |
3021 |
6.95 |
|
|
|
3 |
A |
3258 |
2958 |
47.77 |
|
|
|
4 |
A |
3252 |
2952 |
52.92 |
|
|
|
5 |
A |
3220 |
2923 |
7.73 |
|
|
|
6 |
A |
3179 |
2887 |
26.80 |
|
|
|
7 |
A |
3173 |
2881 |
45.71 |
|
|
|
8 |
A |
1859 |
1688 |
21.41 |
|
|
|
9 |
A |
1603 |
1455 |
5.17 |
|
|
|
10 |
A |
1593 |
1446 |
5.92 |
|
|
|
11 |
A |
1584 |
1438 |
2.91 |
|
|
|
12 |
A |
1523 |
1382 |
1.03 |
|
|
|
13 |
A |
1471 |
1336 |
5.25 |
|
|
|
14 |
A |
1410 |
1280 |
9.13 |
|
|
|
15 |
A |
1397 |
1268 |
8.27 |
|
|
|
16 |
A |
1340 |
1217 |
12.71 |
|
|
|
17 |
A |
1221 |
1109 |
0.43 |
|
|
|
18 |
A |
1184 |
1075 |
4.50 |
|
|
|
19 |
A |
1104 |
1003 |
8.34 |
|
|
|
20 |
A |
1067 |
969 |
44.38 |
|
|
|
21 |
A |
970 |
881 |
1.81 |
|
|
|
22 |
A |
907 |
823 |
5.41 |
|
|
|
23 |
A |
884 |
803 |
56.10 |
|
|
|
24 |
A |
815 |
740 |
14.37 |
|
|
|
25 |
A |
474 |
430 |
2.33 |
|
|
|
26 |
A |
404 |
367 |
4.13 |
|
|
|
27 |
A |
315 |
286 |
0.30 |
|
|
|
28 |
A |
216 |
196 |
0.23 |
|
|
|
29 |
A |
177 |
161 |
0.34 |
|
|
|
30 |
A |
109 |
99 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23210.3 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 21075.0 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.042 |
0.135 |
|
|
2 |
C |
-0.010 |
-0.150 |
|
|
3 |
H |
0.071 |
0.185 |
|
|
4 |
Cl |
-0.120 |
-0.135 |
|
|
5 |
C |
-0.083 |
-0.159 |
|
|
6 |
H |
0.028 |
-0.031 |
|
|
7 |
H |
0.046 |
-0.031 |
|
|
8 |
C |
-0.032 |
0.209 |
|
|
9 |
H |
0.035 |
0.008 |
|
|
10 |
H |
0.034 |
0.011 |
|
|
11 |
H |
0.040 |
0.003 |
|
|
12 |
C |
-0.051 |
-0.046 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.234 |
0.551 |
-0.048 |
2.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.641 |
-0.060 |
0.729 |
y |
-0.060 |
-38.142 |
-1.855 |
z |
0.729 |
-1.855 |
-38.409 |
|
Traceless |
| x | y | z |
x |
-2.366 |
-0.060 |
0.729 |
y |
-0.060 |
1.383 |
-1.855 |
z |
0.729 |
-1.855 |
0.983 |
|
Polar |
3z2-r2 | 1.966 |
x2-y2 | -2.499 |
xy | -0.060 |
xz | 0.729 |
yz | -1.855 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.456 |
0.052 |
0.740 |
y |
0.052 |
6.244 |
-0.742 |
z |
0.740 |
-0.742 |
5.955 |
<r2> (average value of r
2) Å
2
<r2> |
237.628 |
(<r2>)1/2 |
15.415 |