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' |
3200 |
3200 |
2.50 |
|
|
|
2 |
A' |
3101 |
3101 |
1.31 |
|
|
|
3 |
A' |
1494 |
1494 |
12.12 |
|
|
|
4 |
A' |
1429 |
1429 |
1.86 |
|
|
|
5 |
A' |
1402 |
1402 |
91.62 |
|
|
|
6 |
A' |
1146 |
1146 |
0.60 |
|
|
|
7 |
A' |
930 |
930 |
11.02 |
|
|
|
8 |
A' |
669 |
669 |
21.70 |
|
|
|
9 |
A' |
607 |
607 |
5.07 |
|
|
|
10 |
A" |
3228 |
3228 |
0.63 |
|
|
|
11 |
A" |
1643 |
1643 |
208.47 |
|
|
|
12 |
A" |
1482 |
1482 |
36.22 |
|
|
|
13 |
A" |
1121 |
1121 |
9.65 |
|
|
|
14 |
A" |
483 |
483 |
0.50 |
|
|
|
15 |
A" |
45 |
45 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10990.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10990.0 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 |
-0.151 |
|
|
|
2 |
N |
0.232 |
|
|
|
3 |
H |
0.157 |
|
|
|
4 |
H |
0.144 |
|
|
|
5 |
H |
0.144 |
|
|
|
6 |
O |
-0.263 |
|
|
|
7 |
O |
-0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.045 |
-3.456 |
0.000 |
3.456 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.497 |
-0.108 |
0.000 |
y |
-0.108 |
-22.171 |
0.000 |
z |
0.000 |
0.000 |
-26.387 |
|
Traceless |
| x | y | z |
x |
2.782 |
-0.108 |
0.000 |
y |
-0.108 |
1.771 |
0.000 |
z |
0.000 |
0.000 |
-4.553 |
|
Polar |
3z2-r2 | -9.106 |
x2-y2 | 0.674 |
xy | -0.108 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.555 |
-0.021 |
0.000 |
y |
-0.021 |
3.973 |
0.000 |
z |
0.000 |
0.000 |
4.986 |
<r2> (average value of r
2) Å
2
<r2> |
64.316 |
(<r2>)1/2 |
8.020 |