Vibrational Frequencies calculated at HF/STO-3G
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' |
3797 |
3100 |
12.21 |
|
|
|
2 |
A' |
3757 |
3068 |
41.19 |
|
|
|
3 |
A' |
3748 |
3060 |
39.32 |
|
|
|
4 |
A' |
1857 |
1516 |
10.28 |
|
|
|
5 |
A' |
1790 |
1462 |
16.46 |
|
|
|
6 |
A' |
1591 |
1299 |
8.96 |
|
|
|
7 |
A' |
1460 |
1192 |
14.67 |
|
|
|
8 |
A' |
1394 |
1139 |
4.11 |
|
|
|
9 |
A' |
1291 |
1054 |
3.57 |
|
|
|
10 |
A' |
1222 |
998 |
3.21 |
|
|
|
11 |
A' |
1209 |
987 |
18.92 |
|
|
|
12 |
A' |
1028 |
839 |
22.69 |
|
|
|
13 |
A' |
1022 |
835 |
1.73 |
|
|
|
14 |
A" |
1075 |
878 |
0.01 |
|
|
|
15 |
A" |
978 |
799 |
3.00 |
|
|
|
16 |
A" |
934 |
763 |
11.26 |
|
|
|
17 |
A" |
714 |
583 |
6.59 |
|
|
|
18 |
A" |
665 |
543 |
6.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14766.3 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 12056.7 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.197 |
|
|
|
2 |
C |
0.152 |
|
|
|
3 |
N |
-0.253 |
|
|
|
4 |
C |
-0.026 |
|
|
|
5 |
C |
0.039 |
|
|
|
6 |
H |
0.102 |
|
|
|
7 |
H |
0.087 |
|
|
|
8 |
H |
0.096 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.309 |
-0.760 |
0.000 |
1.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.040 |
-0.981 |
0.000 |
y |
-0.981 |
-22.280 |
0.000 |
z |
0.000 |
0.000 |
-26.596 |
|
Traceless |
| x | y | z |
x |
-5.602 |
-0.981 |
0.000 |
y |
-0.981 |
6.038 |
0.000 |
z |
0.000 |
0.000 |
-0.436 |
|
Polar |
3z2-r2 | -0.872 |
x2-y2 | -7.760 |
xy | -0.981 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.458 |
-0.128 |
0.000 |
y |
-0.128 |
4.133 |
0.000 |
z |
0.000 |
0.000 |
0.754 |
<r2> (average value of r
2) Å
2
<r2> |
75.692 |
(<r2>)1/2 |
8.700 |