Vibrational Frequencies calculated at HF/6-311G**
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' |
3460 |
3143 |
1.32 |
|
|
|
2 |
A' |
3429 |
3116 |
1.04 |
|
|
|
3 |
A' |
3420 |
3107 |
4.36 |
|
|
|
4 |
A' |
1760 |
1599 |
34.98 |
|
|
|
5 |
A' |
1696 |
1541 |
29.96 |
|
|
|
6 |
A' |
1492 |
1355 |
11.36 |
|
|
|
7 |
A' |
1389 |
1261 |
0.29 |
|
|
|
8 |
A' |
1283 |
1165 |
38.41 |
|
|
|
9 |
A' |
1216 |
1105 |
16.35 |
|
|
|
10 |
A' |
1182 |
1074 |
15.21 |
|
|
|
11 |
A' |
1154 |
1049 |
49.58 |
|
|
|
12 |
A' |
1015 |
922 |
15.65 |
|
|
|
13 |
A' |
994 |
903 |
24.19 |
|
|
|
14 |
A" |
1023 |
929 |
2.19 |
|
|
|
15 |
A" |
997 |
906 |
7.33 |
|
|
|
16 |
A" |
874 |
794 |
43.72 |
|
|
|
17 |
A" |
709 |
645 |
34.25 |
|
|
|
18 |
A" |
671 |
609 |
13.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13882.3 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12612.0 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.320 |
|
|
|
2 |
C |
0.308 |
|
|
|
3 |
N |
-0.382 |
|
|
|
4 |
C |
-0.038 |
|
|
|
5 |
C |
0.057 |
|
|
|
6 |
H |
0.130 |
|
|
|
7 |
H |
0.116 |
|
|
|
8 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.327 |
-0.808 |
0.000 |
1.554 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.626 |
-1.309 |
0.000 |
y |
-1.309 |
-22.270 |
0.000 |
z |
0.000 |
0.000 |
-29.954 |
|
Traceless |
| x | y | z |
x |
-5.514 |
-1.309 |
0.000 |
y |
-1.309 |
8.520 |
0.000 |
z |
0.000 |
0.000 |
-3.006 |
|
Polar |
3z2-r2 | -6.012 |
x2-y2 | -9.356 |
xy | -1.309 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.791 |
-0.009 |
0.000 |
y |
-0.009 |
6.103 |
0.000 |
z |
0.000 |
0.000 |
2.997 |
<r2> (average value of r
2) Å
2
<r2> |
74.295 |
(<r2>)1/2 |
8.619 |