Jump to
S1C2
Energy calculated at G2
| hartrees |
Energy at 0K | -189.516480 |
Energy at 298.15K | -189.512342 |
HF Energy | -188.762310 |
Nuclear repulsion energy | 71.291976 |
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 HF/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 |
A' |
4041 |
3807 |
105.39 |
54.80 |
0.30 |
0.47 |
2 |
A' |
3319 |
3127 |
54.71 |
84.84 |
0.27 |
0.42 |
3 |
A' |
2035 |
1917 |
463.77 |
7.11 |
0.26 |
0.41 |
4 |
A' |
1552 |
1463 |
14.12 |
7.09 |
0.62 |
0.76 |
5 |
A' |
1440 |
1356 |
21.43 |
0.73 |
0.49 |
0.66 |
6 |
A' |
1274 |
1201 |
298.46 |
2.09 |
0.12 |
0.21 |
7 |
A' |
692 |
652 |
66.70 |
3.17 |
0.61 |
0.76 |
8 |
A" |
1193 |
1124 |
1.78 |
2.35 |
0.75 |
0.86 |
9 |
A" |
716 |
674 |
203.83 |
1.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8130.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7660.6 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.
Geometric Data calculated at MP2=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.423 |
0.000 |
O2 |
-1.041 |
-0.437 |
0.000 |
O3 |
1.170 |
0.105 |
0.000 |
H4 |
-0.379 |
1.452 |
0.000 |
H5 |
-0.651 |
-1.336 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3504 | 1.2124 | 1.0961 | 1.8757 |
O2 | 1.3504 | | 2.2760 | 2.0015 | 0.9800 | O3 | 1.2124 | 2.2760 | | 2.0527 | 2.3214 | H4 | 1.0961 | 2.0015 | 2.0527 | | 2.8010 | H5 | 1.8757 | 0.9800 | 2.3214 | 2.8010 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
108.716 |
|
O2 |
C1 |
O3 |
124.868 |
O2 |
C1 |
H4 |
110.397 |
|
O3 |
C1 |
H4 |
124.735 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at G2
| hartrees |
Energy at 0K | -189.510284 |
Energy at 298.15K | -189.506040 |
HF Energy | -188.752545 |
Nuclear repulsion energy | 71.039570 |
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 HF/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 |
A' |
4107 |
3870 |
105.99 |
64.09 |
0.30 |
0.46 |
2 |
A' |
3228 |
3042 |
93.49 |
75.52 |
0.28 |
0.43 |
3 |
A' |
2081 |
1961 |
391.93 |
9.17 |
0.20 |
0.34 |
4 |
A' |
1583 |
1492 |
6.17 |
6.45 |
0.66 |
0.79 |
5 |
A' |
1426 |
1343 |
432.81 |
3.00 |
0.53 |
0.69 |
6 |
A' |
1237 |
1166 |
30.22 |
5.39 |
0.29 |
0.45 |
7 |
A' |
724 |
682 |
12.87 |
0.93 |
0.69 |
0.82 |
8 |
A" |
1179 |
1111 |
8.44 |
2.53 |
0.75 |
0.86 |
9 |
A" |
517 |
488 |
119.88 |
1.29 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8041.2 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7576.4 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 MP2=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.387 |
0.000 |
O2 |
-0.907 |
-0.622 |
0.000 |
O3 |
1.190 |
0.188 |
0.000 |
H4 |
-0.455 |
1.392 |
0.000 |
H5 |
-1.805 |
-0.243 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3564 | 1.2061 | 1.1039 | 1.9116 |
O2 | 1.3564 | | 2.2478 | 2.0641 | 0.9744 | O3 | 1.2061 | 2.2478 | | 2.0386 | 3.0254 | H4 | 1.1039 | 2.0641 | 2.0386 | | 2.1202 | H5 | 1.9116 | 0.9744 | 3.0254 | 2.1202 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
111.555 |
|
O2 |
C1 |
O3 |
122.997 |
O2 |
C1 |
H4 |
113.769 |
|
O3 |
C1 |
H4 |
123.234 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability