Vibrational Frequencies calculated at SVWN/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 |
3420 |
3355 |
0.41 |
|
|
|
2 |
A |
3067 |
3009 |
1.44 |
|
|
|
3 |
A |
3003 |
2946 |
1.88 |
|
|
|
4 |
A |
2908 |
2853 |
128.15 |
|
|
|
5 |
A |
1502 |
1473 |
3.18 |
|
|
|
6 |
A |
1475 |
1447 |
2.32 |
|
|
|
7 |
A |
1447 |
1419 |
0.31 |
|
|
|
8 |
A |
1402 |
1376 |
0.55 |
|
|
|
9 |
A |
1255 |
1231 |
14.12 |
|
|
|
10 |
A |
1164 |
1142 |
0.94 |
|
|
|
11 |
A |
1107 |
1086 |
0.87 |
|
|
|
12 |
A |
939 |
921 |
5.88 |
|
|
|
13 |
A |
711 |
697 |
187.23 |
|
|
|
14 |
A |
342 |
335 |
14.15 |
|
|
|
15 |
A |
307 |
301 |
0.01 |
|
|
|
16 |
A |
188 |
185 |
0.29 |
|
|
|
17 |
B |
3436 |
3371 |
2.27 |
|
|
|
18 |
B |
3067 |
3009 |
33.08 |
|
|
|
19 |
B |
3005 |
2947 |
58.89 |
|
|
|
20 |
B |
2891 |
2836 |
8.80 |
|
|
|
21 |
B |
1485 |
1457 |
14.36 |
|
|
|
22 |
B |
1434 |
1406 |
18.03 |
|
|
|
23 |
B |
1415 |
1389 |
2.76 |
|
|
|
24 |
B |
1386 |
1360 |
2.55 |
|
|
|
25 |
B |
1156 |
1134 |
8.64 |
|
|
|
26 |
B |
1111 |
1090 |
7.29 |
|
|
|
27 |
B |
1028 |
1008 |
3.60 |
|
|
|
28 |
B |
714 |
701 |
46.40 |
|
|
|
29 |
B |
497 |
487 |
4.15 |
|
|
|
30 |
B |
222 |
218 |
1.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23540.7 cm
-1
Scaled (by 0.981) Zero Point Vibrational Energy (zpe) 23093.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.415 |
|
|
|
2 |
N |
-0.415 |
|
|
|
3 |
C |
-0.418 |
|
|
|
4 |
C |
-0.418 |
|
|
|
5 |
H |
0.323 |
|
|
|
6 |
H |
0.323 |
|
|
|
7 |
H |
0.181 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.177 |
|
|
|
10 |
H |
0.181 |
|
|
|
11 |
H |
0.152 |
|
|
|
12 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.296 |
1.296 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.744 |
-1.868 |
0.000 |
y |
-1.868 |
-25.748 |
0.000 |
z |
0.000 |
0.000 |
-29.326 |
|
Traceless |
| x | y | z |
x |
3.793 |
-1.868 |
0.000 |
y |
-1.868 |
0.787 |
0.000 |
z |
0.000 |
0.000 |
-4.580 |
|
Polar |
3z2-r2 | -9.161 |
x2-y2 | 2.004 |
xy | -1.868 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.237 |
-0.244 |
0.000 |
y |
-0.244 |
6.604 |
0.000 |
z |
0.000 |
0.000 |
5.203 |
<r2> (average value of r
2) Å
2
<r2> |
89.896 |
(<r2>)1/2 |
9.481 |