Vibrational Frequencies calculated at BLYP/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 |
3091 |
3068 |
26.77 |
|
|
|
2 |
A |
3062 |
3039 |
36.61 |
|
|
|
3 |
A |
3041 |
3018 |
4.36 |
|
|
|
4 |
A |
3001 |
2979 |
26.96 |
|
|
|
5 |
A |
2996 |
2974 |
5.53 |
|
|
|
6 |
A |
2954 |
2931 |
32.80 |
|
|
|
7 |
A |
2943 |
2921 |
13.48 |
|
|
|
8 |
A |
2212 |
2195 |
6.28 |
|
|
|
9 |
A |
1688 |
1675 |
1.34 |
|
|
|
10 |
A |
1498 |
1487 |
9.62 |
|
|
|
11 |
A |
1489 |
1477 |
8.36 |
|
|
|
12 |
A |
1469 |
1458 |
10.99 |
|
|
|
13 |
A |
1424 |
1413 |
2.16 |
|
|
|
14 |
A |
1350 |
1340 |
1.70 |
|
|
|
15 |
A |
1329 |
1319 |
1.13 |
|
|
|
16 |
A |
1304 |
1294 |
4.73 |
|
|
|
17 |
A |
1222 |
1212 |
0.42 |
|
|
|
18 |
A |
1125 |
1116 |
1.25 |
|
|
|
19 |
A |
1070 |
1062 |
0.10 |
|
|
|
20 |
A |
1043 |
1035 |
2.36 |
|
|
|
21 |
A |
985 |
977 |
33.02 |
|
|
|
22 |
A |
962 |
955 |
10.41 |
|
|
|
23 |
A |
910 |
903 |
2.59 |
|
|
|
24 |
A |
887 |
880 |
1.86 |
|
|
|
25 |
A |
762 |
756 |
0.60 |
|
|
|
26 |
A |
556 |
551 |
1.87 |
|
|
|
27 |
A |
441 |
438 |
0.26 |
|
|
|
28 |
A |
357 |
355 |
0.11 |
|
|
|
29 |
A |
285 |
282 |
0.76 |
|
|
|
30 |
A |
258 |
256 |
4.37 |
|
|
|
31 |
A |
201 |
199 |
1.20 |
|
|
|
32 |
A |
133 |
132 |
3.10 |
|
|
|
33 |
A |
69 |
68 |
1.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23057.8 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 22882.6 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.138 |
|
|
|
2 |
H |
0.142 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
C |
-0.420 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
C |
-0.049 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
C |
-0.036 |
|
|
|
9 |
C |
-0.338 |
|
|
|
10 |
N |
-0.258 |
|
|
|
11 |
C |
0.128 |
|
|
|
12 |
H |
0.171 |
|
|
|
13 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.569 |
2.188 |
0.290 |
4.196 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.662 |
-6.389 |
-1.685 |
y |
-6.389 |
-36.893 |
-1.144 |
z |
-1.685 |
-1.144 |
-35.037 |
|
Traceless |
| x | y | z |
x |
-9.697 |
-6.389 |
-1.685 |
y |
-6.389 |
3.456 |
-1.144 |
z |
-1.685 |
-1.144 |
6.240 |
|
Polar |
3z2-r2 | 12.480 |
x2-y2 | -8.769 |
xy | -6.389 |
xz | -1.685 |
yz | -1.144 |
|
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> |
240.856 |
(<r2>)1/2 |
15.520 |