Vibrational Frequencies calculated at B1B95/6-311+G(3df,2p)
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' |
3146 |
3146 |
12.24 |
72.21 |
0.64 |
0.78 |
2 |
A' |
3054 |
3054 |
45.16 |
203.03 |
0.01 |
0.03 |
3 |
A' |
2419 |
2419 |
1181.14 |
2.40 |
0.02 |
0.03 |
4 |
A' |
1543 |
1543 |
1.86 |
18.61 |
0.15 |
0.27 |
5 |
A' |
1492 |
1492 |
11.67 |
12.19 |
0.51 |
0.68 |
6 |
A' |
1460 |
1460 |
30.48 |
10.28 |
0.27 |
0.42 |
7 |
A' |
1156 |
1156 |
17.48 |
0.58 |
0.73 |
0.84 |
8 |
A' |
896 |
896 |
28.22 |
8.31 |
0.11 |
0.19 |
9 |
A' |
650 |
650 |
30.82 |
0.51 |
0.54 |
0.70 |
10 |
A' |
161 |
161 |
17.80 |
2.11 |
0.65 |
0.79 |
11 |
A" |
3120 |
3120 |
16.23 |
70.58 |
0.75 |
0.86 |
12 |
A" |
1509 |
1509 |
7.71 |
7.53 |
0.75 |
0.86 |
13 |
A" |
1133 |
1133 |
0.04 |
0.27 |
0.75 |
0.86 |
14 |
A" |
611 |
611 |
23.31 |
0.49 |
0.75 |
0.86 |
15 |
A" |
39 |
39 |
2.02 |
0.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11193.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11193.5 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 B1B95/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
N |
-0.963 |
|
|
|
3 |
C |
1.189 |
|
|
|
4 |
O |
-0.655 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.473 |
1.731 |
0.000 |
3.019 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.592 |
-0.666 |
0.000 |
y |
-0.666 |
-24.866 |
0.000 |
z |
0.000 |
0.000 |
-22.533 |
|
Traceless |
| x | y | z |
x |
1.107 |
-0.666 |
0.000 |
y |
-0.666 |
-2.303 |
0.000 |
z |
0.000 |
0.000 |
1.196 |
|
Polar |
3z2-r2 | 2.392 |
x2-y2 | 2.274 |
xy | -0.666 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.389 |
1.901 |
0.000 |
y |
1.901 |
6.296 |
0.000 |
z |
0.000 |
0.000 |
3.766 |
<r2> (average value of r
2) Å
2
<r2> |
83.155 |
(<r2>)1/2 |
9.119 |