Vibrational Frequencies calculated at SVWN/6-311G*
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' |
3448 |
3415 |
0.02 |
|
|
|
2 |
A' |
3042 |
3013 |
23.91 |
|
|
|
3 |
A' |
2976 |
2948 |
50.17 |
|
|
|
4 |
A' |
2829 |
2802 |
188.07 |
|
|
|
5 |
A' |
1470 |
1456 |
5.01 |
|
|
|
6 |
A' |
1436 |
1422 |
19.95 |
|
|
|
7 |
A' |
1415 |
1402 |
6.36 |
|
|
|
8 |
A' |
1232 |
1221 |
0.27 |
|
|
|
9 |
A' |
1145 |
1134 |
6.07 |
|
|
|
10 |
A' |
973 |
963 |
10.97 |
|
|
|
11 |
A' |
761 |
753 |
139.04 |
|
|
|
12 |
A' |
380 |
376 |
7.37 |
|
|
|
13 |
A' |
273 |
270 |
3.07 |
|
|
|
14 |
A" |
3043 |
3013 |
22.28 |
|
|
|
15 |
A" |
2980 |
2952 |
19.47 |
|
|
|
16 |
A" |
2825 |
2798 |
59.14 |
|
|
|
17 |
A" |
1474 |
1460 |
20.79 |
|
|
|
18 |
A" |
1436 |
1422 |
5.54 |
|
|
|
19 |
A" |
1416 |
1403 |
9.05 |
|
|
|
20 |
A" |
1388 |
1375 |
0.75 |
|
|
|
21 |
A" |
1212 |
1200 |
27.73 |
|
|
|
22 |
A" |
1074 |
1064 |
1.42 |
|
|
|
23 |
A" |
1007 |
997 |
8.57 |
|
|
|
24 |
A" |
251 |
248 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19742.4 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 19552.9 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.479 |
|
|
|
2 |
H |
0.319 |
|
|
|
3 |
C |
-0.611 |
|
|
|
4 |
C |
-0.611 |
|
|
|
5 |
H |
0.203 |
|
|
|
6 |
H |
0.203 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.243 |
|
|
|
10 |
H |
0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.946 |
-0.202 |
0.000 |
0.968 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.200 |
-2.303 |
0.000 |
y |
-2.303 |
-21.528 |
0.000 |
z |
0.000 |
0.000 |
-19.993 |
|
Traceless |
| x | y | z |
x |
-0.439 |
-2.303 |
0.000 |
y |
-2.303 |
-0.932 |
0.000 |
z |
0.000 |
0.000 |
1.371 |
|
Polar |
3z2-r2 | 2.742 |
x2-y2 | 0.328 |
xy | -2.303 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.557 |
-0.000 |
0.000 |
y |
-0.000 |
4.829 |
0.000 |
z |
0.000 |
0.000 |
5.613 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |