Jump to
S2C1
Vibrational Frequencies calculated at MP3/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3204 |
3007 |
33.88 |
|
|
|
| 2 |
A1 |
1725 |
1619 |
75.16 |
|
|
|
| 3 |
A1 |
1288 |
1209 |
17.27 |
|
|
|
| 4 |
B1 |
786 |
738 |
97.25 |
|
|
|
| 5 |
B2 |
3290 |
3088 |
10.88 |
|
|
|
| 6 |
B2 |
435 |
408 |
4.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5364.6 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5035.2 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.
Geometric Data calculated at MP3/6-31G*
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.482 |
| C2 |
0.000 |
0.000 |
0.827 |
| H3 |
0.000 |
0.937 |
-1.035 |
| H4 |
0.000 |
-0.937 |
-1.035 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3082 | 1.0880 | 1.0880 |
C2 | 1.3082 | | 2.0843 | 2.0843 | H3 | 1.0880 | 2.0843 | | 1.8730 | H4 | 1.0880 | 2.0843 | 1.8730 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C2 |
C1 |
H3 |
120.602 |
|
C2 |
C1 |
H4 |
120.602 |
| H3 |
C1 |
H4 |
118.795 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| | hartrees |
| Energy at 0K | -76.932172 |
| Energy at 298.15K | -76.932292 |
| HF Energy | -76.733384 |
| Nuclear repulsion energy | 23.683732 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3158 |
2964 |
3.62 |
|
|
|
| 2 |
A1 |
1622 |
1522 |
3.45 |
|
|
|
| 3 |
A1 |
1463 |
1373 |
5.47 |
|
|
|
| 4 |
B1 |
944 |
886 |
35.95 |
|
|
|
| 5 |
B2 |
3238 |
3039 |
6.94 |
|
|
|
| 6 |
B2 |
1050 |
986 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5737.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5384.9 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.
Geometric Data calculated at MP3/6-31G*
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.480 |
| C2 |
0.000 |
0.000 |
0.830 |
| H3 |
0.000 |
0.930 |
-1.049 |
| H4 |
0.000 |
-0.930 |
-1.049 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3099 | 1.0899 | 1.0899 |
C2 | 1.3099 | | 2.0960 | 2.0960 | H3 | 1.0899 | 2.0960 | | 1.8598 | H4 | 1.0899 | 2.0960 | 1.8598 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability