Jump to
S1C2
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -189.198846 |
Energy at 298.15K | -189.201606 |
HF Energy | -188.761188 |
Nuclear repulsion energy | 70.447455 |
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 CID/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' |
3836 |
3543 |
74.45 |
|
|
|
2 |
A' |
3222 |
2977 |
44.11 |
|
|
|
3 |
A' |
1949 |
1800 |
360.53 |
|
|
|
4 |
A' |
1485 |
1372 |
8.57 |
|
|
|
5 |
A' |
1388 |
1282 |
15.96 |
|
|
|
6 |
A' |
1215 |
1122 |
272.18 |
|
|
|
7 |
A' |
656 |
606 |
58.91 |
|
|
|
8 |
A" |
1116 |
1030 |
0.05 |
|
|
|
9 |
A" |
708 |
654 |
183.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7787.2 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7193.0 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 CID/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.421 |
0.000 |
O2 |
-1.027 |
-0.436 |
0.000 |
O3 |
1.156 |
0.106 |
0.000 |
H4 |
-0.370 |
1.448 |
0.000 |
H5 |
-0.654 |
-1.331 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3380 | 1.1976 | 1.0917 | 1.8702 |
O2 | 1.3380 | | 2.2494 | 1.9958 | 0.9695 | O3 | 1.1976 | 2.2494 | | 2.0315 | 2.3112 | H4 | 1.0917 | 1.9958 | 2.0315 | | 2.7938 | H5 | 1.8702 | 0.9695 | 2.3112 | 2.7938 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
107.201 |
|
O2 |
C1 |
O3 |
124.932 |
O2 |
C1 |
H4 |
110.038 |
|
O3 |
C1 |
H4 |
125.030 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/6-31G*
| hartrees |
Energy at 0K | -189.189434 |
Energy at 298.15K | |
HF Energy | -188.751409 |
Nuclear repulsion energy | 70.199402 |
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 CID/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' |
3897 |
3600 |
77.98 |
|
|
|
2 |
A' |
3126 |
2888 |
80.51 |
|
|
|
3 |
A' |
1991 |
1839 |
296.00 |
|
|
|
4 |
A' |
1515 |
1399 |
3.27 |
|
|
|
5 |
A' |
1364 |
1260 |
377.10 |
|
|
|
6 |
A' |
1192 |
1101 |
32.17 |
|
|
|
7 |
A' |
686 |
634 |
11.21 |
|
|
|
8 |
A" |
1100 |
1017 |
2.51 |
|
|
|
9 |
A" |
518 |
478 |
112.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7694.5 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7107.4 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 CID/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.382 |
0.000 |
O2 |
-0.896 |
-0.620 |
0.000 |
O3 |
1.176 |
0.193 |
0.000 |
H4 |
-0.452 |
1.384 |
0.000 |
H5 |
-1.792 |
-0.264 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3443 | 1.1914 | 1.0988 | 1.9047 |
O2 | 1.3443 | | 2.2257 | 2.0525 | 0.9643 | O3 | 1.1914 | 2.2257 | | 2.0172 | 3.0029 | H4 | 1.0988 | 2.0525 | 2.0172 | | 2.1237 | H5 | 1.9047 | 0.9643 | 3.0029 | 2.1237 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
110.103 |
|
O2 |
C1 |
O3 |
122.637 |
O2 |
C1 |
H4 |
113.931 |
|
O3 |
C1 |
H4 |
123.432 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability