Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3319 |
3016 |
2.38 |
|
|
|
2 |
A |
3259 |
2961 |
23.44 |
|
|
|
3 |
A |
3249 |
2952 |
0.85 |
|
|
|
4 |
A |
3244 |
2947 |
27.88 |
|
|
|
5 |
A |
3220 |
2926 |
41.71 |
|
|
|
6 |
A |
3208 |
2915 |
5.02 |
|
|
|
7 |
A |
3173 |
2883 |
12.63 |
|
|
|
8 |
A |
3162 |
2873 |
31.14 |
|
|
|
9 |
A |
1625 |
1477 |
6.63 |
|
|
|
10 |
A |
1616 |
1468 |
5.85 |
|
|
|
11 |
A |
1614 |
1466 |
5.78 |
|
|
|
12 |
A |
1605 |
1458 |
2.41 |
|
|
|
13 |
A |
1545 |
1404 |
2.28 |
|
|
|
14 |
A |
1529 |
1389 |
0.10 |
|
|
|
15 |
A |
1461 |
1328 |
7.31 |
|
|
|
16 |
A |
1445 |
1313 |
3.78 |
|
|
|
17 |
A |
1410 |
1282 |
13.15 |
|
|
|
18 |
A |
1355 |
1232 |
17.73 |
|
|
|
19 |
A |
1308 |
1188 |
13.13 |
|
|
|
20 |
A |
1214 |
1103 |
0.73 |
|
|
|
21 |
A |
1191 |
1082 |
1.58 |
|
|
|
22 |
A |
1149 |
1044 |
4.23 |
|
|
|
23 |
A |
1092 |
992 |
0.99 |
|
|
|
24 |
A |
1024 |
931 |
5.97 |
|
|
|
25 |
A |
892 |
811 |
10.95 |
|
|
|
26 |
A |
877 |
797 |
4.15 |
|
|
|
27 |
A |
794 |
722 |
61.27 |
|
|
|
28 |
A |
707 |
642 |
63.87 |
|
|
|
29 |
A |
490 |
446 |
2.25 |
|
|
|
30 |
A |
413 |
375 |
2.04 |
|
|
|
31 |
A |
316 |
287 |
0.04 |
|
|
|
32 |
A |
257 |
233 |
0.63 |
|
|
|
33 |
A |
236 |
215 |
3.03 |
|
|
|
34 |
A |
200 |
182 |
3.15 |
|
|
|
35 |
A |
121 |
110 |
4.24 |
|
|
|
36 |
A |
94 |
86 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26706.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 24265.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.139 |
|
|
|
2 |
H |
0.167 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
C |
-0.137 |
|
|
|
5 |
H |
0.159 |
|
|
|
6 |
Cl |
-0.430 |
|
|
|
7 |
C |
0.115 |
|
|
|
8 |
C |
0.049 |
|
|
|
9 |
H |
0.153 |
|
|
|
10 |
H |
0.121 |
|
|
|
11 |
H |
0.134 |
|
|
|
12 |
C |
-0.432 |
|
|
|
13 |
H |
0.158 |
|
|
|
14 |
Cl |
-0.370 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.316 |
0.713 |
0.305 |
0.837 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.572 |
3.668 |
-0.320 |
y |
3.668 |
-51.831 |
-0.206 |
z |
-0.320 |
-0.206 |
-51.026 |
|
Traceless |
| x | y | z |
x |
-7.144 |
3.668 |
-0.320 |
y |
3.668 |
2.968 |
-0.206 |
z |
-0.320 |
-0.206 |
4.176 |
|
Polar |
3z2-r2 | 8.351 |
x2-y2 | -6.741 |
xy | 3.668 |
xz | -0.320 |
yz | -0.206 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.739 |
-0.781 |
0.109 |
y |
-0.781 |
11.157 |
-0.138 |
z |
0.109 |
-0.138 |
9.043 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |