Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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' |
3062 |
3012 |
31.25 |
|
|
|
2 |
A' |
3021 |
2971 |
26.77 |
|
|
|
3 |
A' |
2986 |
2937 |
32.70 |
|
|
|
4 |
A' |
2982 |
2933 |
15.66 |
|
|
|
5 |
A' |
2963 |
2914 |
18.39 |
|
|
|
6 |
A' |
1492 |
1468 |
5.20 |
|
|
|
7 |
A' |
1479 |
1455 |
1.80 |
|
|
|
8 |
A' |
1469 |
1444 |
0.63 |
|
|
|
9 |
A' |
1466 |
1441 |
0.36 |
|
|
|
10 |
A' |
1391 |
1368 |
1.86 |
|
|
|
11 |
A' |
1362 |
1340 |
8.17 |
|
|
|
12 |
A' |
1315 |
1293 |
17.18 |
|
|
|
13 |
A' |
1238 |
1218 |
14.67 |
|
|
|
14 |
A' |
1103 |
1085 |
2.40 |
|
|
|
15 |
A' |
1053 |
1036 |
1.78 |
|
|
|
16 |
A' |
1019 |
1002 |
7.03 |
|
|
|
17 |
A' |
892 |
878 |
1.81 |
|
|
|
18 |
A' |
725 |
713 |
47.87 |
|
|
|
19 |
A' |
384 |
378 |
1.81 |
|
|
|
20 |
A' |
325 |
319 |
3.29 |
|
|
|
21 |
A' |
152 |
149 |
1.55 |
|
|
|
22 |
A" |
3080 |
3029 |
22.24 |
|
|
|
23 |
A" |
3056 |
3006 |
40.83 |
|
|
|
24 |
A" |
3030 |
2980 |
12.84 |
|
|
|
25 |
A" |
2996 |
2946 |
7.94 |
|
|
|
26 |
A" |
1482 |
1458 |
7.74 |
|
|
|
27 |
A" |
1302 |
1281 |
0.14 |
|
|
|
28 |
A" |
1283 |
1262 |
0.95 |
|
|
|
29 |
A" |
1207 |
1187 |
0.58 |
|
|
|
30 |
A" |
1084 |
1066 |
0.40 |
|
|
|
31 |
A" |
914 |
899 |
1.54 |
|
|
|
32 |
A" |
778 |
765 |
0.00 |
|
|
|
33 |
A" |
730 |
718 |
5.43 |
|
|
|
34 |
A" |
249 |
245 |
0.03 |
|
|
|
35 |
A" |
113 |
111 |
0.55 |
|
|
|
36 |
A" |
104 |
102 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26643.4 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 26203.8 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.411 |
|
|
|
2 |
H |
0.202 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
C |
-0.271 |
|
|
|
5 |
H |
0.169 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
C |
-0.289 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
C |
-0.483 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.162 |
|
|
|
13 |
H |
0.162 |
|
|
|
14 |
Cl |
-0.079 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.915 |
1.446 |
0.000 |
2.400 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.910 |
-2.618 |
0.000 |
y |
-2.618 |
-41.984 |
0.000 |
z |
0.000 |
0.000 |
-38.962 |
|
Traceless |
| x | y | z |
x |
-0.437 |
-2.618 |
0.000 |
y |
-2.618 |
-2.048 |
0.000 |
z |
0.000 |
0.000 |
2.485 |
|
Polar |
3z2-r2 | 4.970 |
x2-y2 | 1.074 |
xy | -2.618 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.520 |
1.709 |
0.000 |
y |
1.709 |
9.195 |
0.000 |
z |
0.000 |
0.000 |
6.650 |
<r2> (average value of r
2) Å
2
<r2> |
259.755 |
(<r2>)1/2 |
16.117 |