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 |
3694 |
3538 |
47.14 |
|
|
|
2 |
A |
3299 |
3159 |
3.27 |
|
|
|
3 |
A |
3265 |
3127 |
6.21 |
|
|
|
4 |
A |
3179 |
3045 |
2.89 |
|
|
|
5 |
A |
3112 |
2981 |
15.33 |
|
|
|
6 |
A |
3051 |
2922 |
28.24 |
|
|
|
7 |
A |
1617 |
1548 |
39.33 |
|
|
|
8 |
A |
1542 |
1477 |
4.89 |
|
|
|
9 |
A |
1504 |
1440 |
7.17 |
|
|
|
10 |
A |
1478 |
1415 |
6.62 |
|
|
|
11 |
A |
1451 |
1390 |
34.41 |
|
|
|
12 |
A |
1423 |
1363 |
0.09 |
|
|
|
13 |
A |
1393 |
1334 |
1.37 |
|
|
|
14 |
A |
1284 |
1230 |
13.10 |
|
|
|
15 |
A |
1205 |
1154 |
2.15 |
|
|
|
16 |
A |
1144 |
1096 |
3.34 |
|
|
|
17 |
A |
1114 |
1067 |
26.07 |
|
|
|
18 |
A |
1055 |
1010 |
1.65 |
|
|
|
19 |
A |
1006 |
963 |
8.67 |
|
|
|
20 |
A |
968 |
927 |
0.69 |
|
|
|
21 |
A |
921 |
882 |
3.39 |
|
|
|
22 |
A |
864 |
828 |
8.91 |
|
|
|
23 |
A |
738 |
707 |
32.62 |
|
|
|
24 |
A |
698 |
668 |
2.68 |
|
|
|
25 |
A |
684 |
655 |
1.29 |
|
|
|
26 |
A |
647 |
620 |
15.40 |
|
|
|
27 |
A |
544 |
521 |
62.38 |
|
|
|
28 |
A |
343 |
328 |
4.88 |
|
|
|
29 |
A |
257 |
246 |
5.06 |
|
|
|
30 |
A |
93 |
89 |
0.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21785.9 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 20864.4 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.514 |
|
|
|
2 |
H |
0.140 |
|
|
|
3 |
H |
0.170 |
|
|
|
4 |
H |
0.140 |
|
|
|
5 |
N |
-0.316 |
|
|
|
6 |
H |
0.274 |
|
|
|
7 |
C |
0.366 |
|
|
|
8 |
N |
-0.319 |
|
|
|
9 |
C |
-0.086 |
|
|
|
10 |
H |
0.114 |
|
|
|
11 |
C |
-0.103 |
|
|
|
12 |
H |
0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.532 |
3.471 |
-0.001 |
3.511 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.325 |
0.492 |
-0.001 |
y |
0.492 |
-33.157 |
-0.002 |
z |
-0.001 |
-0.002 |
-36.851 |
|
Traceless |
| x | y | z |
x |
4.679 |
0.492 |
-0.001 |
y |
0.492 |
0.431 |
-0.002 |
z |
-0.001 |
-0.002 |
-5.110 |
|
Polar |
3z2-r2 | -10.219 |
x2-y2 | 2.832 |
xy | 0.492 |
xz | -0.001 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.150 |
0.111 |
0.000 |
y |
0.111 |
8.085 |
-0.000 |
z |
0.000 |
-0.000 |
4.543 |
<r2> (average value of r
2) Å
2
<r2> |
137.466 |
(<r2>)1/2 |
11.725 |