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 |
3782 |
3622 |
36.96 |
|
|
|
2 |
A |
3638 |
3484 |
35.63 |
|
|
|
3 |
A |
3186 |
3052 |
6.20 |
|
|
|
4 |
A |
3146 |
3013 |
11.84 |
|
|
|
5 |
A |
3068 |
2938 |
5.51 |
|
|
|
6 |
A |
1834 |
1756 |
307.00 |
|
|
|
7 |
A |
1613 |
1545 |
111.84 |
|
|
|
8 |
A |
1482 |
1419 |
9.58 |
|
|
|
9 |
A |
1464 |
1403 |
7.62 |
|
|
|
10 |
A |
1397 |
1337 |
103.18 |
|
|
|
11 |
A |
1342 |
1285 |
56.93 |
|
|
|
12 |
A |
1115 |
1068 |
0.85 |
|
|
|
13 |
A |
1045 |
1001 |
5.60 |
|
|
|
14 |
A |
975 |
933 |
5.44 |
|
|
|
15 |
A |
851 |
815 |
1.85 |
|
|
|
16 |
A |
665 |
637 |
8.41 |
|
|
|
17 |
A |
542 |
519 |
13.24 |
|
|
|
18 |
A |
518 |
496 |
5.39 |
|
|
|
19 |
A |
413 |
395 |
3.81 |
|
|
|
20 |
A |
102 |
98 |
184.27 |
|
|
|
21 |
A |
36 |
35 |
5.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16107.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 15426.2 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 |
-0.503 |
|
|
|
2 |
C |
0.426 |
|
|
|
3 |
N |
-0.547 |
|
|
|
4 |
O |
-0.369 |
|
|
|
5 |
H |
0.164 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.160 |
|
|
|
8 |
H |
0.273 |
|
|
|
9 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.117 |
-3.650 |
0.139 |
3.654 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.117 |
-2.336 |
0.109 |
y |
-2.336 |
-24.989 |
-0.159 |
z |
0.109 |
-0.159 |
-24.263 |
|
Traceless |
| x | y | z |
x |
4.509 |
-2.336 |
0.109 |
y |
-2.336 |
-2.800 |
-0.159 |
z |
0.109 |
-0.159 |
-1.710 |
|
Polar |
3z2-r2 | -3.420 |
x2-y2 | 4.873 |
xy | -2.336 |
xz | 0.109 |
yz | -0.159 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.303 |
-0.151 |
0.000 |
y |
-0.151 |
5.460 |
0.002 |
z |
0.000 |
0.002 |
3.322 |
<r2> (average value of r
2) Å
2
<r2> |
74.312 |
(<r2>)1/2 |
8.620 |