Vibrational Frequencies calculated at MP2/3-21G
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 |
3253 |
3105 |
1.44 |
|
|
|
2 |
A |
3189 |
3044 |
13.70 |
|
|
|
3 |
A |
3173 |
3029 |
10.66 |
|
|
|
4 |
A |
3169 |
3025 |
6.73 |
|
|
|
5 |
A |
3161 |
3017 |
1.06 |
|
|
|
6 |
A |
3152 |
3009 |
0.11 |
|
|
|
7 |
A |
3097 |
2956 |
7.61 |
|
|
|
8 |
A |
3088 |
2948 |
5.25 |
|
|
|
9 |
A |
1595 |
1522 |
6.07 |
|
|
|
10 |
A |
1588 |
1515 |
8.75 |
|
|
|
11 |
A |
1576 |
1504 |
7.22 |
|
|
|
12 |
A |
1568 |
1497 |
1.91 |
|
|
|
13 |
A |
1500 |
1431 |
7.84 |
|
|
|
14 |
A |
1437 |
1372 |
7.44 |
|
|
|
15 |
A |
1399 |
1336 |
8.17 |
|
|
|
16 |
A |
1391 |
1327 |
5.47 |
|
|
|
17 |
A |
1327 |
1266 |
18.20 |
|
|
|
18 |
A |
1311 |
1251 |
37.71 |
|
|
|
19 |
A |
1212 |
1156 |
13.62 |
|
|
|
20 |
A |
1163 |
1110 |
10.27 |
|
|
|
21 |
A |
1132 |
1081 |
0.55 |
|
|
|
22 |
A |
1080 |
1031 |
4.22 |
|
|
|
23 |
A |
1028 |
981 |
9.74 |
|
|
|
24 |
A |
994 |
949 |
2.06 |
|
|
|
25 |
A |
934 |
892 |
8.03 |
|
|
|
26 |
A |
811 |
774 |
7.81 |
|
|
|
27 |
A |
706 |
674 |
29.92 |
|
|
|
28 |
A |
598 |
570 |
24.82 |
|
|
|
29 |
A |
438 |
418 |
2.12 |
|
|
|
30 |
A |
401 |
383 |
7.02 |
|
|
|
31 |
A |
335 |
320 |
4.13 |
|
|
|
32 |
A |
263 |
251 |
0.31 |
|
|
|
33 |
A |
239 |
228 |
0.54 |
|
|
|
34 |
A |
151 |
144 |
2.98 |
|
|
|
35 |
A |
122 |
116 |
1.46 |
|
|
|
36 |
A |
77 |
74 |
4.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25827.4 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 24652.2 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 MP2/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.518 |
|
|
-0.440 |
2 |
H |
0.213 |
|
|
0.141 |
3 |
H |
0.216 |
|
|
0.148 |
4 |
H |
0.201 |
|
|
0.134 |
5 |
C |
-0.353 |
|
|
0.118 |
6 |
H |
0.247 |
|
|
0.101 |
7 |
Cl |
-0.065 |
|
|
-0.237 |
8 |
C |
-0.365 |
|
|
-0.048 |
9 |
H |
0.228 |
|
|
0.082 |
10 |
H |
0.236 |
|
|
0.096 |
11 |
C |
-0.486 |
|
|
-0.183 |
12 |
H |
0.240 |
|
|
0.143 |
13 |
H |
0.269 |
|
|
0.152 |
14 |
Cl |
-0.063 |
|
|
-0.208 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.648 |
2.120 |
1.266 |
2.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-1.670 |
2.161 |
1.337 |
3.040 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-63.158 |
-4.670 |
0.315 |
y |
-4.670 |
-52.837 |
-0.056 |
z |
0.315 |
-0.056 |
-51.664 |
|
Traceless |
| x | y | z |
x |
-10.907 |
-4.670 |
0.315 |
y |
-4.670 |
4.573 |
-0.056 |
z |
0.315 |
-0.056 |
6.334 |
|
Polar |
3z2-r2 | 12.668 |
x2-y2 | -10.321 |
xy | -4.670 |
xz | 0.315 |
yz | -0.056 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.523 |
0.818 |
-0.449 |
y |
0.818 |
8.556 |
0.362 |
z |
-0.449 |
0.362 |
6.307 |
<r2> (average value of r
2) Å
2
<r2> |
383.052 |
(<r2>)1/2 |
19.572 |