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 |
3796 |
3100 |
31.36 |
|
|
|
2 |
A |
3762 |
3072 |
0.71 |
|
|
|
3 |
A |
3755 |
3066 |
8.29 |
|
|
|
4 |
A |
3737 |
3051 |
0.57 |
|
|
|
5 |
A |
3570 |
2915 |
0.02 |
|
|
|
6 |
A |
1952 |
1594 |
22.91 |
|
|
|
7 |
A |
1805 |
1474 |
5.42 |
|
|
|
8 |
A |
1797 |
1467 |
3.41 |
|
|
|
9 |
A |
1761 |
1438 |
10.36 |
|
|
|
10 |
A |
1701 |
1389 |
13.31 |
|
|
|
11 |
A |
1614 |
1318 |
6.65 |
|
|
|
12 |
A |
1486 |
1213 |
8.01 |
|
|
|
13 |
A |
1379 |
1126 |
18.05 |
|
|
|
14 |
A |
1298 |
1060 |
17.07 |
|
|
|
15 |
A |
1260 |
1028 |
5.16 |
|
|
|
16 |
A |
1189 |
971 |
2.61 |
|
|
|
17 |
A |
1177 |
961 |
0.01 |
|
|
|
18 |
A |
1114 |
910 |
6.57 |
|
|
|
19 |
A |
1063 |
868 |
0.01 |
|
|
|
20 |
A |
1045 |
853 |
7.45 |
|
|
|
21 |
A |
980 |
800 |
13.22 |
|
|
|
22 |
A |
740 |
604 |
1.50 |
|
|
|
23 |
A |
720 |
588 |
2.95 |
|
|
|
24 |
A |
663 |
541 |
0.15 |
|
|
|
25 |
A |
354 |
289 |
0.97 |
|
|
|
26 |
A |
284 |
232 |
0.42 |
|
|
|
27 |
A |
88 |
72 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22044.7 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 17999.5 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.189 |
|
|
|
2 |
H |
0.086 |
|
|
|
3 |
H |
0.083 |
|
|
|
4 |
H |
0.086 |
|
|
|
5 |
C |
0.140 |
|
|
|
6 |
O |
-0.143 |
|
|
|
7 |
N |
-0.117 |
|
|
|
8 |
C |
0.008 |
|
|
|
9 |
H |
0.091 |
|
|
|
10 |
C |
-0.126 |
|
|
|
11 |
H |
0.081 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.720 |
2.267 |
-0.000 |
2.845 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.985 |
-3.086 |
0.001 |
y |
-3.086 |
-34.098 |
0.000 |
z |
0.001 |
0.000 |
-32.639 |
|
Traceless |
| x | y | z |
x |
2.384 |
-3.086 |
0.001 |
y |
-3.086 |
-2.286 |
0.000 |
z |
0.001 |
0.000 |
-0.098 |
|
Polar |
3z2-r2 | -0.196 |
x2-y2 | 3.113 |
xy | -3.086 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.468 |
-0.489 |
0.000 |
y |
-0.489 |
4.319 |
-0.000 |
z |
0.000 |
-0.000 |
1.518 |
<r2> (average value of r
2) Å
2
<r2> |
136.186 |
(<r2>)1/2 |
11.670 |