Vibrational Frequencies calculated at HF/6-31+G**
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 |
3914 |
3539 |
25.21 |
|
|
|
2 |
A |
3802 |
3438 |
20.98 |
|
|
|
3 |
A |
3408 |
3082 |
18.38 |
|
|
|
4 |
A |
3343 |
3022 |
10.33 |
|
|
|
5 |
A |
3312 |
2995 |
9.07 |
|
|
|
6 |
A |
1856 |
1678 |
216.92 |
|
|
|
7 |
A |
1796 |
1624 |
31.28 |
|
|
|
8 |
A |
1577 |
1426 |
2.38 |
|
|
|
9 |
A |
1442 |
1304 |
7.57 |
|
|
|
10 |
A |
1385 |
1252 |
62.85 |
|
|
|
11 |
A |
1152 |
1041 |
17.74 |
|
|
|
12 |
A |
1113 |
1006 |
28.40 |
|
|
|
13 |
A |
1040 |
940 |
9.00 |
|
|
|
14 |
A |
959 |
867 |
117.17 |
|
|
|
15 |
A |
778 |
704 |
28.52 |
|
|
|
16 |
A |
632 |
572 |
310.17 |
|
|
|
17 |
A |
499 |
451 |
4.48 |
|
|
|
18 |
A |
342 |
310 |
61.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16175.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 14625.6 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.388 |
|
|
|
2 |
C |
0.008 |
|
|
|
3 |
N |
-0.633 |
|
|
|
4 |
H |
0.127 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.146 |
|
|
|
7 |
H |
0.300 |
|
|
|
8 |
H |
0.299 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.118 |
0.073 |
1.088 |
1.561 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.922 |
0.102 |
-2.309 |
y |
0.102 |
-16.334 |
-0.135 |
z |
-2.309 |
-0.135 |
-23.291 |
|
Traceless |
| x | y | z |
x |
1.891 |
0.102 |
-2.309 |
y |
0.102 |
4.272 |
-0.135 |
z |
-2.309 |
-0.135 |
-6.163 |
|
Polar |
3z2-r2 | -12.326 |
x2-y2 | -1.588 |
xy | 0.102 |
xz | -2.309 |
yz | -0.135 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.636 |
-0.790 |
0.058 |
y |
-0.790 |
4.349 |
-0.009 |
z |
0.058 |
-0.009 |
3.593 |
<r2> (average value of r
2) Å
2
<r2> |
49.688 |
(<r2>)1/2 |
7.049 |