Vibrational Frequencies calculated at B3LYPultrafine/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' |
3495 |
3348 |
1.56 |
|
|
|
2 |
A' |
3117 |
2986 |
41.75 |
|
|
|
3 |
A' |
3069 |
2940 |
54.87 |
|
|
|
4 |
A' |
2946 |
2822 |
161.26 |
|
|
|
5 |
A' |
1548 |
1483 |
0.73 |
|
|
|
6 |
A' |
1526 |
1462 |
8.77 |
|
|
|
7 |
A' |
1497 |
1434 |
1.14 |
|
|
|
8 |
A' |
1284 |
1230 |
0.30 |
|
|
|
9 |
A' |
1203 |
1153 |
6.92 |
|
|
|
10 |
A' |
956 |
916 |
1.23 |
|
|
|
11 |
A' |
797 |
763 |
124.87 |
|
|
|
12 |
A' |
387 |
371 |
6.08 |
|
|
|
13 |
A' |
273 |
261 |
2.77 |
|
|
|
14 |
A" |
3116 |
2985 |
28.69 |
|
|
|
15 |
A" |
3068 |
2939 |
28.29 |
|
|
|
16 |
A" |
2939 |
2815 |
45.88 |
|
|
|
17 |
A" |
1544 |
1479 |
11.07 |
|
|
|
18 |
A" |
1513 |
1449 |
6.05 |
|
|
|
19 |
A" |
1500 |
1437 |
6.29 |
|
|
|
20 |
A" |
1467 |
1405 |
3.26 |
|
|
|
21 |
A" |
1183 |
1134 |
33.19 |
|
|
|
22 |
A" |
1112 |
1066 |
0.06 |
|
|
|
23 |
A" |
1046 |
1002 |
10.00 |
|
|
|
24 |
A" |
246 |
236 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20415.5 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 19558.1 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 B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.524 |
|
|
|
2 |
H |
0.294 |
|
|
|
3 |
C |
-0.300 |
|
|
|
4 |
C |
-0.300 |
|
|
|
5 |
H |
0.117 |
|
|
|
6 |
H |
0.117 |
|
|
|
7 |
H |
0.151 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.147 |
|
|
|
10 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.962 |
-0.363 |
0.000 |
1.028 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.615 |
-2.118 |
0.000 |
y |
-2.118 |
-21.130 |
0.000 |
z |
0.000 |
0.000 |
-19.568 |
|
Traceless |
| x | y | z |
x |
-0.266 |
-2.118 |
0.000 |
y |
-2.118 |
-1.039 |
0.000 |
z |
0.000 |
0.000 |
1.304 |
|
Polar |
3z2-r2 | 2.609 |
x2-y2 | 0.515 |
xy | -2.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.036 |
-0.145 |
0.000 |
y |
-0.145 |
4.263 |
0.000 |
z |
0.000 |
0.000 |
5.051 |
<r2> (average value of r
2) Å
2
<r2> |
57.286 |
(<r2>)1/2 |
7.569 |