Vibrational Frequencies calculated at HF/3-21G*
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' |
3431 |
3097 |
1.46 |
55.08 |
0.65 |
0.79 |
2 |
A' |
3381 |
3052 |
2.79 |
85.28 |
0.30 |
0.46 |
3 |
A' |
3342 |
3016 |
0.59 |
54.39 |
0.11 |
0.20 |
4 |
A' |
1848 |
1668 |
1.46 |
65.85 |
0.20 |
0.33 |
5 |
A' |
1605 |
1449 |
76.19 |
83.08 |
0.33 |
0.49 |
6 |
A' |
1578 |
1425 |
3.92 |
14.54 |
0.44 |
0.62 |
7 |
A' |
1415 |
1277 |
5.39 |
12.99 |
0.46 |
0.63 |
8 |
A' |
1241 |
1120 |
30.68 |
29.09 |
0.54 |
0.70 |
9 |
A' |
943 |
851 |
30.53 |
5.28 |
0.60 |
0.75 |
10 |
A' |
651 |
588 |
5.37 |
5.88 |
0.30 |
0.46 |
11 |
A' |
370 |
334 |
1.43 |
0.19 |
0.74 |
0.85 |
12 |
A" |
1184 |
1069 |
34.00 |
7.71 |
0.75 |
0.86 |
13 |
A" |
1127 |
1017 |
59.75 |
1.79 |
0.75 |
0.86 |
14 |
A" |
758 |
685 |
2.36 |
14.79 |
0.75 |
0.86 |
15 |
A" |
194 |
175 |
0.01 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11534.2 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10410.7 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.387 |
|
|
|
2 |
C |
-0.053 |
|
|
|
3 |
N |
0.000 |
|
|
|
4 |
O |
-0.341 |
|
|
|
5 |
H |
0.262 |
|
|
|
6 |
H |
0.247 |
|
|
|
7 |
H |
0.271 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.450 |
3.100 |
0.000 |
3.423 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.695 |
-0.376 |
0.000 |
y |
-0.376 |
-23.675 |
0.000 |
z |
0.000 |
0.000 |
-23.863 |
|
Traceless |
| x | y | z |
x |
1.074 |
-0.376 |
0.000 |
y |
-0.376 |
-0.397 |
0.000 |
z |
0.000 |
0.000 |
-0.677 |
|
Polar |
3z2-r2 | -1.355 |
x2-y2 | 0.980 |
xy | -0.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.018 |
2.247 |
0.000 |
y |
2.247 |
4.922 |
0.000 |
z |
0.000 |
0.000 |
1.356 |
<r2> (average value of r
2) Å
2
<r2> |
76.235 |
(<r2>)1/2 |
8.731 |