Vibrational Frequencies calculated at B1B95/6-31G
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 |
3823 |
3646 |
27.99 |
|
|
|
2 |
A |
3687 |
3517 |
34.50 |
|
|
|
3 |
A |
3310 |
3157 |
20.27 |
|
|
|
4 |
A |
3218 |
3069 |
6.73 |
|
|
|
5 |
A |
3206 |
3058 |
15.18 |
|
|
|
6 |
A |
1760 |
1679 |
219.81 |
|
|
|
7 |
A |
1711 |
1632 |
36.49 |
|
|
|
8 |
A |
1500 |
1430 |
0.85 |
|
|
|
9 |
A |
1376 |
1313 |
19.44 |
|
|
|
10 |
A |
1322 |
1261 |
46.37 |
|
|
|
11 |
A |
1091 |
1041 |
25.09 |
|
|
|
12 |
A |
1028 |
981 |
18.95 |
|
|
|
13 |
A |
987 |
942 |
1.86 |
|
|
|
14 |
A |
854 |
815 |
124.27 |
|
|
|
15 |
A |
713 |
680 |
2.00 |
|
|
|
16 |
A |
471 |
449 |
226.09 |
|
|
|
17 |
A |
463 |
442 |
2.00 |
|
|
|
18 |
A |
310 |
296 |
193.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15414.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 14700.9 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 B1B95/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.391 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
N |
-0.793 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
H |
0.134 |
|
|
|
6 |
H |
0.151 |
|
|
|
7 |
H |
0.330 |
|
|
|
8 |
H |
0.330 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.818 |
0.040 |
0.001 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.881 |
-0.266 |
0.001 |
y |
-0.266 |
-15.807 |
-0.001 |
z |
0.001 |
-0.001 |
-22.342 |
|
Traceless |
| x | y | z |
x |
3.194 |
-0.266 |
0.001 |
y |
-0.266 |
3.304 |
-0.001 |
z |
0.001 |
-0.001 |
-6.498 |
|
Polar |
3z2-r2 | -12.996 |
x2-y2 | -0.073 |
xy | -0.266 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.222 |
0.476 |
-0.000 |
y |
0.476 |
4.021 |
0.000 |
z |
-0.000 |
0.000 |
1.437 |
<r2> (average value of r
2) Å
2
<r2> |
49.670 |
(<r2>)1/2 |
7.048 |