Vibrational Frequencies calculated at LSDA/cc-pVTZ
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' |
3719 |
3678 |
109.97 |
|
|
|
2 |
A' |
3158 |
3123 |
1.65 |
|
|
|
3 |
A' |
3013 |
2980 |
6.11 |
|
|
|
4 |
A' |
1691 |
1672 |
12.45 |
|
|
|
5 |
A' |
1380 |
1365 |
27.27 |
|
|
|
6 |
A' |
1300 |
1286 |
77.05 |
|
|
|
7 |
A' |
1138 |
1126 |
22.21 |
|
|
|
8 |
A' |
965 |
954 |
124.15 |
|
|
|
9 |
A' |
527 |
521 |
7.03 |
|
|
|
10 |
A" |
916 |
907 |
33.50 |
|
|
|
11 |
A" |
783 |
774 |
14.44 |
|
|
|
12 |
A" |
468 |
463 |
122.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9528.5 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 9424.7 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.181 |
|
|
|
2 |
N |
-0.044 |
|
|
|
3 |
O |
-0.202 |
|
|
|
4 |
H |
0.080 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.222 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.081 |
-0.119 |
0.000 |
0.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.866 |
-1.362 |
0.000 |
y |
-1.362 |
-19.322 |
0.000 |
z |
0.000 |
0.000 |
-19.149 |
|
Traceless |
| x | y | z |
x |
7.369 |
-1.362 |
0.000 |
y |
-1.362 |
-3.814 |
0.000 |
z |
0.000 |
0.000 |
-3.555 |
|
Polar |
3z2-r2 | -7.111 |
x2-y2 | 7.455 |
xy | -1.362 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.728 |
-0.159 |
0.000 |
y |
-0.159 |
3.471 |
0.000 |
z |
0.000 |
0.000 |
2.293 |
<r2> (average value of r
2) Å
2
<r2> |
40.313 |
(<r2>)1/2 |
6.349 |