Vibrational Frequencies calculated at B1B95/6-31G(2df,p)
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' |
3513 |
3365 |
1.01 |
|
|
|
2 |
A' |
3147 |
3014 |
48.91 |
|
|
|
3 |
A' |
3130 |
2997 |
41.31 |
|
|
|
4 |
A' |
3052 |
2923 |
5.13 |
|
|
|
5 |
A' |
2948 |
2823 |
73.65 |
|
|
|
6 |
A' |
1651 |
1581 |
29.88 |
|
|
|
7 |
A' |
1502 |
1439 |
3.85 |
|
|
|
8 |
A' |
1487 |
1424 |
4.36 |
|
|
|
9 |
A' |
1404 |
1345 |
14.98 |
|
|
|
10 |
A' |
1371 |
1313 |
17.25 |
|
|
|
11 |
A' |
1203 |
1152 |
5.71 |
|
|
|
12 |
A' |
1160 |
1111 |
19.02 |
|
|
|
13 |
A' |
1005 |
962 |
4.19 |
|
|
|
14 |
A' |
861 |
825 |
108.50 |
|
|
|
15 |
A' |
830 |
795 |
10.18 |
|
|
|
16 |
A' |
459 |
440 |
9.93 |
|
|
|
17 |
A' |
349 |
334 |
0.08 |
|
|
|
18 |
A' |
257 |
246 |
0.26 |
|
|
|
19 |
A" |
3598 |
3446 |
0.03 |
|
|
|
20 |
A" |
3143 |
3010 |
0.01 |
|
|
|
21 |
A" |
3128 |
2995 |
18.99 |
|
|
|
22 |
A" |
3049 |
2920 |
38.21 |
|
|
|
23 |
A" |
1483 |
1420 |
0.00 |
|
|
|
24 |
A" |
1476 |
1414 |
0.23 |
|
|
|
25 |
A" |
1412 |
1352 |
15.63 |
|
|
|
26 |
A" |
1374 |
1315 |
0.10 |
|
|
|
27 |
A" |
1265 |
1211 |
0.00 |
|
|
|
28 |
A" |
1044 |
1000 |
0.97 |
|
|
|
29 |
A" |
958 |
917 |
0.59 |
|
|
|
30 |
A" |
919 |
880 |
0.33 |
|
|
|
31 |
A" |
396 |
379 |
6.79 |
|
|
|
32 |
A" |
281 |
269 |
29.18 |
|
|
|
33 |
A" |
209 |
200 |
5.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26530.4 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 25408.1 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.040 |
|
|
|
2 |
N |
-0.542 |
|
|
|
3 |
H |
0.069 |
|
|
|
4 |
C |
-0.384 |
|
|
|
5 |
C |
-0.384 |
|
|
|
6 |
H |
0.232 |
|
|
|
7 |
H |
0.232 |
|
|
|
8 |
H |
0.133 |
|
|
|
9 |
H |
0.133 |
|
|
|
10 |
H |
0.120 |
|
|
|
11 |
H |
0.120 |
|
|
|
12 |
H |
0.115 |
|
|
|
13 |
H |
0.115 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.862 |
0.826 |
0.000 |
1.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.198 |
-0.524 |
0.000 |
y |
-0.524 |
-24.378 |
0.000 |
z |
0.000 |
0.000 |
-26.023 |
|
Traceless |
| x | y | z |
x |
-3.998 |
-0.524 |
0.000 |
y |
-0.524 |
3.232 |
0.000 |
z |
0.000 |
0.000 |
0.766 |
|
Polar |
3z2-r2 | 1.531 |
x2-y2 | -4.820 |
xy | -0.524 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.806 |
-0.483 |
0.000 |
y |
-0.483 |
6.224 |
0.000 |
z |
0.000 |
0.000 |
6.628 |
<r2> (average value of r
2) Å
2
<r2> |
92.382 |
(<r2>)1/2 |
9.612 |