Jump to
S1C2
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -188.006260 |
Energy at 298.15K | -188.008981 |
HF Energy | -187.698549 |
Nuclear repulsion energy | 69.074092 |
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/3-21G
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' |
3625 |
3377 |
23.51 |
|
|
|
2 |
A' |
3182 |
2964 |
43.10 |
|
|
|
3 |
A' |
1826 |
1701 |
221.96 |
|
|
|
4 |
A' |
1487 |
1385 |
4.36 |
|
|
|
5 |
A' |
1382 |
1288 |
11.01 |
|
|
|
6 |
A' |
1107 |
1032 |
262.83 |
|
|
|
7 |
A' |
635 |
591 |
57.87 |
|
|
|
8 |
A" |
1109 |
1033 |
1.91 |
|
|
|
9 |
A" |
659 |
614 |
215.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7506.1 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6992.7 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/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.433 |
0.000 |
O2 |
-1.041 |
-0.463 |
0.000 |
O3 |
1.178 |
0.131 |
0.000 |
H4 |
-0.405 |
1.443 |
0.000 |
H5 |
-0.691 |
-1.386 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3736 | 1.2161 | 1.0874 | 1.9458 |
O2 | 1.3736 | | 2.2971 | 2.0090 | 0.9871 | O3 | 1.2161 | 2.2971 | | 2.0553 | 2.4069 | H4 | 1.0874 | 2.0090 | 2.0553 | | 2.8429 | H5 | 1.9458 | 0.9871 | 2.4069 | 2.8429 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.940 |
|
O2 |
C1 |
O3 |
124.892 |
O2 |
C1 |
H4 |
108.884 |
|
O3 |
C1 |
H4 |
126.225 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/3-21G
| hartrees |
Energy at 0K | -187.995508 |
Energy at 298.15K | |
HF Energy | -187.686985 |
Nuclear repulsion energy | 68.898076 |
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/3-21G
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' |
3666 |
3415 |
31.75 |
|
|
|
2 |
A' |
3059 |
2850 |
81.65 |
|
|
|
3 |
A' |
1879 |
1751 |
180.59 |
|
|
|
4 |
A' |
1527 |
1422 |
1.18 |
|
|
|
5 |
A' |
1266 |
1180 |
284.08 |
|
|
|
6 |
A' |
1131 |
1054 |
96.50 |
|
|
|
7 |
A' |
670 |
625 |
11.17 |
|
|
|
8 |
A" |
1093 |
1019 |
1.58 |
|
|
|
9 |
A" |
432 |
402 |
137.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7361.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6858.3 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/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.397 |
0.000 |
O2 |
-0.908 |
-0.640 |
0.000 |
O3 |
1.196 |
0.208 |
0.000 |
H4 |
-0.464 |
1.390 |
0.000 |
H5 |
-1.834 |
-0.313 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3784 | 1.2105 | 1.0964 | 1.9669 |
O2 | 1.3784 | | 2.2682 | 2.0780 | 0.9819 | O3 | 1.2105 | 2.2682 | | 2.0380 | 3.0743 | H4 | 1.0964 | 2.0780 | 2.0380 | | 2.1858 | H5 | 1.9669 | 0.9819 | 3.0743 | 2.1858 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
111.785 |
|
O2 |
C1 |
O3 |
122.231 |
O2 |
C1 |
H4 |
113.720 |
|
O3 |
C1 |
H4 |
124.049 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability