Vibrational Frequencies calculated at B2PLYP/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' |
3556 |
3396 |
0.16 |
|
|
|
2 |
A' |
3143 |
3001 |
32.12 |
|
|
|
3 |
A' |
3092 |
2953 |
48.66 |
|
|
|
4 |
A' |
2980 |
2846 |
119.60 |
|
|
|
5 |
A' |
1538 |
1469 |
1.07 |
|
|
|
6 |
A' |
1517 |
1448 |
9.27 |
|
|
|
7 |
A' |
1487 |
1420 |
0.41 |
|
|
|
8 |
A' |
1286 |
1228 |
0.24 |
|
|
|
9 |
A' |
1206 |
1152 |
7.91 |
|
|
|
10 |
A' |
961 |
918 |
1.39 |
|
|
|
11 |
A' |
797 |
761 |
107.82 |
|
|
|
12 |
A' |
386 |
369 |
5.43 |
|
|
|
13 |
A' |
272 |
260 |
2.19 |
|
|
|
14 |
A" |
3142 |
3001 |
22.27 |
|
|
|
15 |
A" |
3092 |
2953 |
21.12 |
|
|
|
16 |
A" |
2976 |
2842 |
40.92 |
|
|
|
17 |
A" |
1535 |
1466 |
9.61 |
|
|
|
18 |
A" |
1504 |
1436 |
4.11 |
|
|
|
19 |
A" |
1491 |
1424 |
4.85 |
|
|
|
20 |
A" |
1457 |
1392 |
3.51 |
|
|
|
21 |
A" |
1189 |
1135 |
29.54 |
|
|
|
22 |
A" |
1113 |
1063 |
0.12 |
|
|
|
23 |
A" |
1045 |
998 |
8.55 |
|
|
|
24 |
A" |
241 |
230 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20503.2 cm
-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19580.5 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 B2PLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.305 |
|
|
|
2 |
H |
0.229 |
|
|
|
3 |
C |
-0.315 |
|
|
|
4 |
C |
-0.315 |
|
|
|
5 |
H |
0.098 |
|
|
|
6 |
H |
0.098 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.126 |
|
|
|
10 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.890 |
-0.342 |
0.000 |
0.954 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.525 |
-1.980 |
0.000 |
y |
-1.980 |
-21.074 |
0.000 |
z |
0.000 |
0.000 |
-19.686 |
|
Traceless |
| x | y | z |
x |
-0.145 |
-1.980 |
0.000 |
y |
-1.980 |
-0.969 |
0.000 |
z |
0.000 |
0.000 |
1.114 |
|
Polar |
3z2-r2 | 2.227 |
x2-y2 | 0.549 |
xy | -1.980 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.165 |
-0.129 |
0.000 |
y |
-0.129 |
4.377 |
0.000 |
z |
0.000 |
0.000 |
5.229 |
<r2> (average value of r
2) Å
2
<r2> |
56.952 |
(<r2>)1/2 |
7.547 |