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' |
3131 |
3021 |
13.62 |
|
|
|
2 |
A' |
3117 |
3008 |
28.27 |
|
|
|
3 |
A' |
3072 |
2964 |
14.69 |
|
|
|
4 |
A' |
3050 |
2943 |
21.44 |
|
|
|
5 |
A' |
3043 |
2936 |
15.10 |
|
|
|
6 |
A' |
1573 |
1517 |
9.10 |
|
|
|
7 |
A' |
1559 |
1505 |
3.80 |
|
|
|
8 |
A' |
1550 |
1496 |
0.66 |
|
|
|
9 |
A' |
1534 |
1480 |
2.22 |
|
|
|
10 |
A' |
1465 |
1413 |
3.72 |
|
|
|
11 |
A' |
1405 |
1356 |
2.80 |
|
|
|
12 |
A' |
1371 |
1323 |
15.57 |
|
|
|
13 |
A' |
1286 |
1241 |
22.98 |
|
|
|
14 |
A' |
1136 |
1096 |
7.55 |
|
|
|
15 |
A' |
1045 |
1008 |
6.36 |
|
|
|
16 |
A' |
1007 |
972 |
6.37 |
|
|
|
17 |
A' |
907 |
875 |
0.44 |
|
|
|
18 |
A' |
672 |
649 |
54.89 |
|
|
|
19 |
A' |
399 |
385 |
2.17 |
|
|
|
20 |
A' |
319 |
308 |
5.55 |
|
|
|
21 |
A' |
155 |
150 |
2.24 |
|
|
|
22 |
A" |
3202 |
3089 |
8.79 |
|
|
|
23 |
A" |
3122 |
3012 |
49.76 |
|
|
|
24 |
A" |
3109 |
3000 |
1.48 |
|
|
|
25 |
A" |
3071 |
2963 |
4.53 |
|
|
|
26 |
A" |
1567 |
1512 |
9.27 |
|
|
|
27 |
A" |
1375 |
1326 |
0.05 |
|
|
|
28 |
A" |
1350 |
1303 |
0.70 |
|
|
|
29 |
A" |
1260 |
1216 |
0.67 |
|
|
|
30 |
A" |
1110 |
1071 |
0.00 |
|
|
|
31 |
A" |
958 |
925 |
1.73 |
|
|
|
32 |
A" |
814 |
785 |
0.00 |
|
|
|
33 |
A" |
764 |
737 |
7.16 |
|
|
|
34 |
A" |
246 |
237 |
0.07 |
|
|
|
35 |
A" |
118 |
114 |
0.63 |
|
|
|
36 |
A" |
107 |
103 |
1.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27484.0 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 26519.3 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 |
-0.507 |
|
|
-0.231 |
2 |
H |
0.249 |
|
|
0.158 |
3 |
H |
0.249 |
|
|
0.158 |
4 |
C |
-0.368 |
|
|
0.001 |
5 |
H |
0.215 |
|
|
0.056 |
6 |
H |
0.215 |
|
|
0.056 |
7 |
C |
-0.384 |
|
|
0.080 |
8 |
H |
0.193 |
|
|
0.008 |
9 |
H |
0.193 |
|
|
0.008 |
10 |
C |
-0.550 |
|
|
-0.345 |
11 |
H |
0.192 |
|
|
0.090 |
12 |
H |
0.192 |
|
|
0.090 |
13 |
H |
0.193 |
|
|
0.101 |
14 |
Cl |
-0.083 |
|
|
-0.229 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.328 |
1.905 |
0.000 |
3.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
2.363 |
1.901 |
0.000 |
3.033 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.728 |
-3.569 |
0.000 |
y |
-3.569 |
-43.221 |
0.000 |
z |
0.000 |
0.000 |
-39.297 |
|
Traceless |
| x | y | z |
x |
-0.469 |
-3.569 |
0.000 |
y |
-3.569 |
-2.708 |
0.000 |
z |
0.000 |
0.000 |
3.177 |
|
Polar |
3z2-r2 | 6.355 |
x2-y2 | 1.493 |
xy | -3.569 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.980 |
1.945 |
0.000 |
y |
1.945 |
8.538 |
0.000 |
z |
0.000 |
0.000 |
5.870 |
<r2> (average value of r
2) Å
2
<r2> |
264.744 |
(<r2>)1/2 |
16.271 |