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 |
4133 |
3374 |
80.96 |
|
|
|
2 |
A |
3792 |
3096 |
12.76 |
|
|
|
3 |
A |
3765 |
3074 |
1.35 |
|
|
|
4 |
A |
3754 |
3065 |
27.18 |
|
|
|
5 |
A |
3732 |
3047 |
0.09 |
|
|
|
6 |
A |
3566 |
2912 |
0.81 |
|
|
|
7 |
A |
1881 |
1536 |
29.77 |
|
|
|
8 |
A |
1820 |
1486 |
0.85 |
|
|
|
9 |
A |
1806 |
1475 |
4.66 |
|
|
|
10 |
A |
1789 |
1461 |
8.43 |
|
|
|
11 |
A |
1717 |
1402 |
12.25 |
|
|
|
12 |
A |
1701 |
1389 |
23.27 |
|
|
|
13 |
A |
1642 |
1341 |
2.73 |
|
|
|
14 |
A |
1444 |
1179 |
24.29 |
|
|
|
15 |
A |
1310 |
1070 |
1.08 |
|
|
|
16 |
A |
1288 |
1052 |
9.33 |
|
|
|
17 |
A |
1255 |
1025 |
3.99 |
|
|
|
18 |
A |
1247 |
1019 |
12.83 |
|
|
|
19 |
A |
1168 |
954 |
3.34 |
|
|
|
20 |
A |
1105 |
903 |
1.77 |
|
|
|
21 |
A |
1067 |
872 |
0.46 |
|
|
|
22 |
A |
1035 |
845 |
1.56 |
|
|
|
23 |
A |
914 |
746 |
10.86 |
|
|
|
24 |
A |
751 |
613 |
2.54 |
|
|
|
25 |
A |
737 |
601 |
1.47 |
|
|
|
26 |
A |
707 |
577 |
6.21 |
|
|
|
27 |
A |
484 |
395 |
97.99 |
|
|
|
28 |
A |
365 |
298 |
3.36 |
|
|
|
29 |
A |
287 |
234 |
5.22 |
|
|
|
30 |
A |
108 |
88 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25183.8 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 20562.6 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 |
C |
-0.191 |
|
|
|
2 |
H |
0.072 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.072 |
|
|
|
5 |
N |
-0.318 |
|
|
|
6 |
H |
0.220 |
|
|
|
7 |
C |
0.200 |
|
|
|
8 |
N |
-0.280 |
|
|
|
9 |
C |
-0.024 |
|
|
|
10 |
H |
0.068 |
|
|
|
11 |
C |
0.011 |
|
|
|
12 |
H |
0.078 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.457 |
3.434 |
-0.000 |
3.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.656 |
0.273 |
0.000 |
y |
0.273 |
-32.865 |
0.001 |
z |
0.000 |
0.001 |
-34.283 |
|
Traceless |
| x | y | z |
x |
3.919 |
0.273 |
0.000 |
y |
0.273 |
-0.896 |
0.001 |
z |
0.000 |
0.001 |
-3.023 |
|
Polar |
3z2-r2 | -6.046 |
x2-y2 | 3.209 |
xy | 0.273 |
xz | 0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.768 |
0.295 |
0.000 |
y |
0.295 |
4.892 |
0.000 |
z |
0.000 |
0.000 |
1.498 |
<r2> (average value of r
2) Å
2
<r2> |
139.642 |
(<r2>)1/2 |
11.817 |