Vibrational Frequencies calculated at mPW1PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3175 |
3031 |
6.21 |
|
|
|
2 |
A1 |
3156 |
3013 |
13.52 |
|
|
|
3 |
A1 |
3059 |
2920 |
26.13 |
|
|
|
4 |
A1 |
1755 |
1675 |
11.57 |
|
|
|
5 |
A1 |
1565 |
1494 |
16.14 |
|
|
|
6 |
A1 |
1497 |
1429 |
0.68 |
|
|
|
7 |
A1 |
1468 |
1401 |
4.10 |
|
|
|
8 |
A1 |
1123 |
1072 |
6.27 |
|
|
|
9 |
A1 |
817 |
780 |
0.03 |
|
|
|
10 |
A1 |
379 |
362 |
0.42 |
|
|
|
11 |
A2 |
3109 |
2967 |
0.00 |
|
|
|
12 |
A2 |
1540 |
1470 |
0.00 |
|
|
|
13 |
A2 |
1062 |
1014 |
0.00 |
|
|
|
14 |
A2 |
720 |
687 |
0.00 |
|
|
|
15 |
A2 |
175 |
167 |
0.00 |
|
|
|
16 |
B1 |
3113 |
2971 |
36.26 |
|
|
|
17 |
B1 |
1560 |
1489 |
25.16 |
|
|
|
18 |
B1 |
1148 |
1096 |
5.95 |
|
|
|
19 |
B1 |
954 |
910 |
60.55 |
|
|
|
20 |
B1 |
434 |
415 |
11.08 |
|
|
|
21 |
B1 |
210 |
200 |
1.03 |
|
|
|
22 |
B2 |
3258 |
3110 |
15.48 |
|
|
|
23 |
B2 |
3154 |
3011 |
18.76 |
|
|
|
24 |
B2 |
3054 |
2915 |
13.80 |
|
|
|
25 |
B2 |
1550 |
1479 |
6.35 |
|
|
|
26 |
B2 |
1454 |
1388 |
18.67 |
|
|
|
27 |
B2 |
1323 |
1263 |
7.99 |
|
|
|
28 |
B2 |
1019 |
973 |
0.40 |
|
|
|
29 |
B2 |
985 |
940 |
0.41 |
|
|
|
30 |
B2 |
445 |
425 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24128.6 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 23033.2 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
C |
-0.425 |
|
|
|
3 |
H |
0.200 |
|
|
|
4 |
H |
0.200 |
|
|
|
5 |
C |
-0.655 |
|
|
|
6 |
C |
-0.655 |
|
|
|
7 |
H |
0.222 |
|
|
|
8 |
H |
0.223 |
|
|
|
9 |
H |
0.223 |
|
|
|
10 |
H |
0.222 |
|
|
|
11 |
H |
0.223 |
|
|
|
12 |
H |
0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.521 |
0.521 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.113 |
0.000 |
0.000 |
y |
0.000 |
-25.049 |
0.000 |
z |
0.000 |
0.000 |
-25.388 |
|
Traceless |
| x | y | z |
x |
-2.894 |
0.000 |
0.000 |
y |
0.000 |
1.701 |
0.000 |
z |
0.000 |
0.000 |
1.193 |
|
Polar |
3z2-r2 | 2.386 |
x2-y2 | -3.063 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
90.686 |
(<r2>)1/2 |
9.523 |