Vibrational Frequencies calculated at B3LYP/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 |
3156 |
3045 |
21.63 |
|
|
|
2 |
A |
3142 |
3031 |
17.93 |
|
|
|
3 |
A |
3138 |
3028 |
3.45 |
|
|
|
4 |
A |
3119 |
3009 |
15.50 |
|
|
|
5 |
A |
3118 |
3009 |
16.03 |
|
|
|
6 |
A |
3091 |
2982 |
2.81 |
|
|
|
7 |
A |
3056 |
2949 |
18.11 |
|
|
|
8 |
A |
3053 |
2946 |
17.08 |
|
|
|
9 |
A |
3033 |
2927 |
11.63 |
|
|
|
10 |
A |
1574 |
1518 |
8.29 |
|
|
|
11 |
A |
1565 |
1510 |
11.58 |
|
|
|
12 |
A |
1561 |
1506 |
3.33 |
|
|
|
13 |
A |
1551 |
1496 |
9.21 |
|
|
|
14 |
A |
1531 |
1477 |
2.54 |
|
|
|
15 |
A |
1466 |
1415 |
5.91 |
|
|
|
16 |
A |
1464 |
1413 |
15.93 |
|
|
|
17 |
A |
1412 |
1363 |
0.69 |
|
|
|
18 |
A |
1366 |
1318 |
4.61 |
|
|
|
19 |
A |
1353 |
1306 |
10.46 |
|
|
|
20 |
A |
1268 |
1224 |
23.02 |
|
|
|
21 |
A |
1202 |
1160 |
15.27 |
|
|
|
22 |
A |
1135 |
1095 |
4.03 |
|
|
|
23 |
A |
1108 |
1069 |
1.27 |
|
|
|
24 |
A |
1044 |
1008 |
13.30 |
|
|
|
25 |
A |
1030 |
994 |
1.99 |
|
|
|
26 |
A |
990 |
955 |
11.36 |
|
|
|
27 |
A |
853 |
823 |
5.74 |
|
|
|
28 |
A |
818 |
790 |
20.26 |
|
|
|
29 |
A |
565 |
546 |
31.87 |
|
|
|
30 |
A |
463 |
446 |
1.48 |
|
|
|
31 |
A |
374 |
360 |
4.21 |
|
|
|
32 |
A |
319 |
308 |
2.41 |
|
|
|
33 |
A |
254 |
245 |
0.23 |
|
|
|
34 |
A |
238 |
230 |
0.08 |
|
|
|
35 |
A |
217 |
209 |
1.79 |
|
|
|
36 |
A |
122 |
118 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27373.2 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 26412.4 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.535 |
|
|
-0.528 |
2 |
H |
0.216 |
|
|
0.162 |
3 |
H |
0.219 |
|
|
0.168 |
4 |
H |
0.201 |
|
|
0.153 |
5 |
C |
-0.350 |
|
|
0.141 |
6 |
H |
0.249 |
|
|
0.112 |
7 |
Cl |
-0.095 |
|
|
-0.263 |
8 |
C |
-0.368 |
|
|
-0.048 |
9 |
H |
0.204 |
|
|
0.062 |
10 |
H |
0.215 |
|
|
0.080 |
11 |
C |
-0.558 |
|
|
-0.337 |
12 |
H |
0.187 |
|
|
0.091 |
13 |
H |
0.223 |
|
|
0.102 |
14 |
H |
0.192 |
|
|
0.106 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.086 |
2.609 |
0.431 |
2.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.093 |
2.657 |
0.475 |
2.911 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.855 |
-2.019 |
-0.351 |
y |
-2.019 |
-40.775 |
0.237 |
z |
-0.351 |
0.237 |
-39.149 |
|
Traceless |
| x | y | z |
x |
0.107 |
-2.019 |
-0.351 |
y |
-2.019 |
-1.273 |
0.237 |
z |
-0.351 |
0.237 |
1.166 |
|
Polar |
3z2-r2 | 2.331 |
x2-y2 | 0.920 |
xy | -2.019 |
xz | -0.351 |
yz | 0.237 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.621 |
0.546 |
0.086 |
y |
0.546 |
8.528 |
0.309 |
z |
0.086 |
0.309 |
5.950 |
<r2> (average value of r
2) Å
2
<r2> |
185.827 |
(<r2>)1/2 |
13.632 |