Vibrational Frequencies calculated at SVWN/aug-cc-pVDZ
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 |
3706 |
3677 |
19.80 |
|
|
|
2 |
A |
3532 |
3506 |
9.38 |
|
|
|
3 |
A |
3435 |
3409 |
2.96 |
|
|
|
4 |
A |
3037 |
3014 |
16.95 |
|
|
|
5 |
A |
2958 |
2935 |
46.14 |
|
|
|
6 |
A |
1571 |
1559 |
32.34 |
|
|
|
7 |
A |
1402 |
1392 |
1.55 |
|
|
|
8 |
A |
1342 |
1332 |
30.35 |
|
|
|
9 |
A |
1310 |
1300 |
3.46 |
|
|
|
10 |
A |
1287 |
1277 |
3.58 |
|
|
|
11 |
A |
1154 |
1145 |
72.95 |
|
|
|
12 |
A |
1087 |
1079 |
8.64 |
|
|
|
13 |
A |
995 |
988 |
197.77 |
|
|
|
14 |
A |
869 |
862 |
2.71 |
|
|
|
15 |
A |
716 |
711 |
155.98 |
|
|
|
16 |
A |
461 |
457 |
60.63 |
|
|
|
17 |
A |
399 |
396 |
82.52 |
|
|
|
18 |
A |
266 |
264 |
71.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14763.1 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 14650.9 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 SVWN/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.016 |
|
|
|
2 |
C |
0.854 |
|
|
|
3 |
O |
-0.324 |
|
|
|
4 |
H |
-0.036 |
|
|
|
5 |
H |
-0.052 |
|
|
|
6 |
H |
-0.254 |
|
|
|
7 |
H |
-0.297 |
|
|
|
8 |
H |
0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.535 |
-1.068 |
1.205 |
1.697 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.889 |
-1.536 |
-1.832 |
y |
-1.536 |
-18.010 |
-1.439 |
z |
-1.832 |
-1.439 |
-17.275 |
|
Traceless |
| x | y | z |
x |
-6.246 |
-1.536 |
-1.832 |
y |
-1.536 |
2.572 |
-1.439 |
z |
-1.832 |
-1.439 |
3.675 |
|
Polar |
3z2-r2 | 7.349 |
x2-y2 | -5.878 |
xy | -1.536 |
xz | -1.832 |
yz | -1.439 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.503 |
0.073 |
-0.081 |
y |
0.073 |
4.884 |
-0.049 |
z |
-0.081 |
-0.049 |
4.489 |
<r2> (average value of r
2) Å
2
<r2> |
49.961 |
(<r2>)1/2 |
7.068 |