Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3164 |
3055 |
7.91 |
|
|
|
2 |
A' |
3129 |
3020 |
20.58 |
|
|
|
3 |
A' |
3116 |
3009 |
12.57 |
|
|
|
4 |
A' |
3038 |
2933 |
13.91 |
|
|
|
5 |
A' |
3025 |
2920 |
29.95 |
|
|
|
6 |
A' |
1730 |
1670 |
15.04 |
|
|
|
7 |
A' |
1499 |
1447 |
9.46 |
|
|
|
8 |
A' |
1488 |
1437 |
5.76 |
|
|
|
9 |
A' |
1429 |
1380 |
7.42 |
|
|
|
10 |
A' |
1417 |
1368 |
0.65 |
|
|
|
11 |
A' |
1362 |
1315 |
1.49 |
|
|
|
12 |
A' |
1151 |
1111 |
38.35 |
|
|
|
13 |
A' |
1084 |
1046 |
28.15 |
|
|
|
14 |
A' |
1007 |
972 |
10.87 |
|
|
|
15 |
A' |
910 |
879 |
23.07 |
|
|
|
16 |
A' |
670 |
647 |
23.95 |
|
|
|
17 |
A' |
434 |
419 |
10.30 |
|
|
|
18 |
A' |
348 |
336 |
0.39 |
|
|
|
19 |
A' |
268 |
259 |
0.41 |
|
|
|
20 |
A" |
3088 |
2981 |
10.28 |
|
|
|
21 |
A" |
3064 |
2958 |
17.08 |
|
|
|
22 |
A" |
1487 |
1435 |
11.23 |
|
|
|
23 |
A" |
1479 |
1427 |
5.80 |
|
|
|
24 |
A" |
1071 |
1034 |
0.57 |
|
|
|
25 |
A" |
1067 |
1030 |
1.07 |
|
|
|
26 |
A" |
861 |
831 |
17.75 |
|
|
|
27 |
A" |
446 |
430 |
4.58 |
|
|
|
28 |
A" |
231 |
223 |
0.50 |
|
|
|
29 |
A" |
170 |
164 |
0.48 |
|
|
|
30 |
A" |
125 |
120 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21677.8 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 20927.7 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.368 |
|
|
|
2 |
H |
0.121 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.131 |
|
|
|
5 |
C |
-0.034 |
|
|
|
6 |
H |
0.145 |
|
|
|
7 |
C |
-0.074 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.140 |
|
|
|
10 |
C |
-0.330 |
|
|
|
11 |
Cl |
-0.120 |
|
|
|
12 |
H |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.169 |
0.270 |
0.000 |
2.186 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.071 |
0.451 |
0.000 |
y |
0.451 |
-36.017 |
0.000 |
z |
0.000 |
0.000 |
-39.806 |
|
Traceless |
| x | y | z |
x |
-1.160 |
0.451 |
0.000 |
y |
0.451 |
3.421 |
0.000 |
z |
0.000 |
0.000 |
-2.262 |
|
Polar |
3z2-r2 | -4.523 |
x2-y2 | -3.054 |
xy | 0.451 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.202 |
1.435 |
0.000 |
y |
1.435 |
9.441 |
0.000 |
z |
0.000 |
0.000 |
6.194 |
<r2> (average value of r
2) Å
2
<r2> |
185.426 |
(<r2>)1/2 |
13.617 |