Vibrational Frequencies calculated at B2PLYP/6-311G*
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' |
3525 |
3525 |
3.01 |
103.56 |
0.13 |
0.23 |
2 |
A' |
3096 |
3096 |
44.53 |
93.54 |
0.29 |
0.45 |
3 |
A' |
2994 |
2994 |
101.14 |
136.47 |
0.18 |
0.30 |
4 |
A' |
1741 |
1741 |
32.68 |
6.96 |
0.75 |
0.85 |
5 |
A' |
1534 |
1534 |
7.91 |
16.91 |
0.68 |
0.81 |
6 |
A' |
1491 |
1491 |
1.99 |
5.49 |
0.68 |
0.81 |
7 |
A' |
1201 |
1201 |
11.06 |
3.04 |
0.45 |
0.62 |
8 |
A' |
1075 |
1075 |
7.78 |
9.05 |
0.31 |
0.47 |
9 |
A' |
893 |
893 |
176.84 |
3.00 |
0.63 |
0.78 |
10 |
A" |
3606 |
3606 |
0.58 |
65.00 |
0.75 |
0.86 |
11 |
A" |
3135 |
3135 |
40.51 |
74.36 |
0.75 |
0.86 |
12 |
A" |
1555 |
1555 |
3.82 |
16.55 |
0.75 |
0.86 |
13 |
A" |
1385 |
1385 |
0.12 |
2.88 |
0.75 |
0.86 |
14 |
A" |
995 |
995 |
0.00 |
0.25 |
0.75 |
0.86 |
15 |
A" |
332 |
332 |
44.35 |
1.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 14278.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14278.9 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 B2PLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.481 |
|
|
|
2 |
N |
-0.748 |
|
|
|
3 |
H |
0.182 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
H |
0.312 |
|
|
|
7 |
H |
0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.444 |
0.366 |
0.000 |
1.490 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.014 |
2.246 |
-0.002 |
y |
2.246 |
-14.361 |
-0.002 |
z |
-0.002 |
-0.002 |
-12.636 |
|
Traceless |
| x | y | z |
x |
-1.516 |
2.246 |
-0.002 |
y |
2.246 |
-0.535 |
-0.002 |
z |
-0.002 |
-0.002 |
2.052 |
|
Polar |
3z2-r2 | 4.103 |
x2-y2 | -0.654 |
xy | 2.246 |
xz | -0.002 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.673 |
0.128 |
0.000 |
y |
0.128 |
3.225 |
0.000 |
z |
0.000 |
0.000 |
2.990 |
<r2> (average value of r
2) Å
2
<r2> |
26.722 |
(<r2>)1/2 |
5.169 |