Vibrational Frequencies calculated at SVWN/6-31+G**
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 |
3724 |
3668 |
18.11 |
|
|
|
2 |
A |
3569 |
3516 |
12.23 |
|
|
|
3 |
A |
3464 |
3413 |
2.34 |
|
|
|
4 |
A |
3047 |
3002 |
19.19 |
|
|
|
5 |
A |
2960 |
2916 |
52.36 |
|
|
|
6 |
A |
1597 |
1574 |
44.84 |
|
|
|
7 |
A |
1431 |
1410 |
0.87 |
|
|
|
8 |
A |
1357 |
1337 |
33.68 |
|
|
|
9 |
A |
1322 |
1302 |
3.05 |
|
|
|
10 |
A |
1298 |
1279 |
4.04 |
|
|
|
11 |
A |
1154 |
1137 |
87.52 |
|
|
|
12 |
A |
1084 |
1068 |
13.14 |
|
|
|
13 |
A |
998 |
983 |
223.74 |
|
|
|
14 |
A |
872 |
859 |
3.14 |
|
|
|
15 |
A |
713 |
702 |
197.71 |
|
|
|
16 |
A |
468 |
461 |
66.16 |
|
|
|
17 |
A |
423 |
416 |
105.57 |
|
|
|
18 |
A |
296 |
291 |
98.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14887.3 cm
-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 14665.5 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 SVWN/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.663 |
|
|
|
2 |
C |
-0.180 |
|
|
|
3 |
O |
-0.477 |
|
|
|
4 |
H |
0.320 |
|
|
|
5 |
H |
0.309 |
|
|
|
6 |
H |
0.162 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.619 |
-1.214 |
1.387 |
1.944 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.237 |
-1.699 |
-2.086 |
y |
-1.699 |
-17.940 |
-1.567 |
z |
-2.086 |
-1.567 |
-17.086 |
|
Traceless |
| x | y | z |
x |
-6.724 |
-1.699 |
-2.086 |
y |
-1.699 |
2.721 |
-1.567 |
z |
-2.086 |
-1.567 |
4.003 |
|
Polar |
3z2-r2 | 8.005 |
x2-y2 | -6.296 |
xy | -1.699 |
xz | -2.086 |
yz | -1.567 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.979 |
0.050 |
-0.058 |
y |
0.050 |
4.304 |
-0.034 |
z |
-0.058 |
-0.034 |
3.938 |
<r2> (average value of r
2) Å
2
<r2> |
50.048 |
(<r2>)1/2 |
7.074 |