Vibrational Frequencies calculated at PBEPBE/3-21G
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' |
3101 |
3073 |
7.81 |
|
|
|
2 |
A' |
2970 |
2943 |
34.89 |
|
|
|
3 |
A' |
1971 |
1954 |
224.68 |
|
|
|
4 |
A' |
1510 |
1496 |
16.84 |
|
|
|
5 |
A' |
1427 |
1414 |
13.11 |
|
|
|
6 |
A' |
1192 |
1181 |
69.45 |
|
|
|
7 |
A' |
1105 |
1094 |
9.44 |
|
|
|
8 |
A' |
808 |
801 |
5.21 |
|
|
|
9 |
A' |
629 |
623 |
12.19 |
|
|
|
10 |
A' |
241 |
239 |
7.32 |
|
|
|
11 |
A" |
3033 |
3006 |
26.37 |
|
|
|
12 |
A" |
1511 |
1498 |
9.99 |
|
|
|
13 |
A" |
1066 |
1056 |
0.83 |
|
|
|
14 |
A" |
501 |
496 |
5.57 |
|
|
|
15 |
A" |
116 |
115 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10590.1 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 10493.8 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.469 |
|
|
|
2 |
N |
-0.217 |
|
|
|
3 |
N |
0.029 |
|
|
|
4 |
N |
-0.052 |
|
|
|
5 |
H |
0.248 |
|
|
|
6 |
H |
0.231 |
|
|
|
7 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.873 |
-2.381 |
0.000 |
2.536 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.390 |
1.738 |
0.000 |
y |
1.738 |
-23.155 |
0.000 |
z |
0.000 |
0.000 |
-23.083 |
|
Traceless |
| x | y | z |
x |
-1.271 |
1.738 |
0.000 |
y |
1.738 |
0.582 |
0.000 |
z |
0.000 |
0.000 |
0.689 |
|
Polar |
3z2-r2 | 1.379 |
x2-y2 | -1.236 |
xy | 1.738 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.092 |
-1.160 |
0.000 |
y |
-1.160 |
7.165 |
0.000 |
z |
0.000 |
0.000 |
2.341 |
<r2> (average value of r
2) Å
2
<r2> |
77.522 |
(<r2>)1/2 |
8.805 |