Vibrational Frequencies calculated at B1B95/6-311G*
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 |
3178 |
3047 |
7.87 |
|
|
|
2 |
A |
3154 |
3024 |
19.03 |
|
|
|
3 |
A |
3134 |
3004 |
25.91 |
|
|
|
4 |
A |
3116 |
2987 |
15.68 |
|
|
|
5 |
A |
3106 |
2978 |
10.93 |
|
|
|
6 |
A |
3096 |
2968 |
3.71 |
|
|
|
7 |
A |
3062 |
2936 |
22.00 |
|
|
|
8 |
A |
3057 |
2930 |
5.36 |
|
|
|
9 |
A |
1508 |
1445 |
4.74 |
|
|
|
10 |
A |
1500 |
1438 |
6.18 |
|
|
|
11 |
A |
1498 |
1436 |
8.00 |
|
|
|
12 |
A |
1480 |
1419 |
1.79 |
|
|
|
13 |
A |
1419 |
1360 |
8.70 |
|
|
|
14 |
A |
1403 |
1345 |
14.03 |
|
|
|
15 |
A |
1351 |
1295 |
7.34 |
|
|
|
16 |
A |
1335 |
1280 |
13.04 |
|
|
|
17 |
A |
1297 |
1244 |
22.56 |
|
|
|
18 |
A |
1277 |
1224 |
18.03 |
|
|
|
19 |
A |
1194 |
1144 |
6.01 |
|
|
|
20 |
A |
1138 |
1091 |
9.43 |
|
|
|
21 |
A |
1127 |
1080 |
3.73 |
|
|
|
22 |
A |
1079 |
1035 |
2.11 |
|
|
|
23 |
A |
1040 |
997 |
17.57 |
|
|
|
24 |
A |
966 |
926 |
2.39 |
|
|
|
25 |
A |
922 |
884 |
6.58 |
|
|
|
26 |
A |
784 |
751 |
13.76 |
|
|
|
27 |
A |
762 |
730 |
35.12 |
|
|
|
28 |
A |
630 |
604 |
33.13 |
|
|
|
29 |
A |
432 |
414 |
2.45 |
|
|
|
30 |
A |
407 |
390 |
5.43 |
|
|
|
31 |
A |
335 |
321 |
3.20 |
|
|
|
32 |
A |
256 |
245 |
0.38 |
|
|
|
33 |
A |
240 |
231 |
0.23 |
|
|
|
34 |
A |
148 |
142 |
2.43 |
|
|
|
35 |
A |
119 |
114 |
1.01 |
|
|
|
36 |
A |
74 |
71 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25312.4 cm
-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 24264.5 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 B1B95/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.615 |
|
|
|
2 |
H |
0.242 |
|
|
|
3 |
H |
0.251 |
|
|
|
4 |
H |
0.230 |
|
|
|
5 |
C |
-0.360 |
|
|
|
6 |
H |
0.273 |
|
|
|
7 |
Cl |
-0.085 |
|
|
|
8 |
C |
-0.422 |
|
|
|
9 |
H |
0.252 |
|
|
|
10 |
H |
0.262 |
|
|
|
11 |
C |
-0.510 |
|
|
|
12 |
H |
0.267 |
|
|
|
13 |
H |
0.298 |
|
|
|
14 |
Cl |
-0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.397 |
1.810 |
1.062 |
2.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.228 |
-3.875 |
0.063 |
y |
-3.875 |
-51.535 |
0.130 |
z |
0.063 |
0.130 |
-50.754 |
|
Traceless |
| x | y | z |
x |
-9.084 |
-3.875 |
0.063 |
y |
-3.875 |
3.956 |
0.130 |
z |
0.063 |
0.130 |
5.127 |
|
Polar |
3z2-r2 | 10.254 |
x2-y2 | -8.693 |
xy | -3.875 |
xz | 0.063 |
yz | 0.130 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.052 |
0.443 |
-0.296 |
y |
0.443 |
9.806 |
0.148 |
z |
-0.296 |
0.148 |
7.547 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |