Jump to
S1C2
Energy calculated at MP3=FULL/3-21G*
| hartrees |
Energy at 0K | -188.030272 |
Energy at 298.15K | -188.032974 |
HF Energy | -187.697849 |
Nuclear repulsion energy | 68.866737 |
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=FULL/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' |
3572 |
3572 |
16.77 |
|
|
|
2 |
A' |
3148 |
3148 |
42.31 |
|
|
|
3 |
A' |
1804 |
1804 |
204.39 |
|
|
|
4 |
A' |
1476 |
1476 |
4.36 |
|
|
|
5 |
A' |
1374 |
1374 |
9.27 |
|
|
|
6 |
A' |
1089 |
1089 |
253.28 |
|
|
|
7 |
A' |
628 |
628 |
55.89 |
|
|
|
8 |
A" |
1087 |
1087 |
3.26 |
|
|
|
9 |
A" |
649 |
649 |
205.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7413.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7413.3 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 MP3=FULL/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.435 |
0.000 |
O2 |
-1.045 |
-0.465 |
0.000 |
O3 |
1.181 |
0.131 |
0.000 |
H4 |
-0.405 |
1.447 |
0.000 |
H5 |
-0.684 |
-1.387 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3787 | 1.2195 | 1.0900 | 1.9465 |
O2 | 1.3787 | | 2.3041 | 2.0159 | 0.9909 | O3 | 1.2195 | 2.3041 | | 2.0610 | 2.4048 | H4 | 1.0900 | 2.0159 | 2.0610 | | 2.8481 | H5 | 1.9465 | 0.9909 | 2.4048 | 2.8481 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.367 |
|
O2 |
C1 |
O3 |
124.830 |
O2 |
C1 |
H4 |
108.919 |
|
O3 |
C1 |
H4 |
126.251 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/3-21G*
| hartrees |
Energy at 0K | -188.019963 |
Energy at 298.15K | |
HF Energy | -187.686193 |
Nuclear repulsion energy | 68.675740 |
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=FULL/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' |
3605 |
3605 |
22.46 |
|
|
|
2 |
A' |
3023 |
3023 |
81.48 |
|
|
|
3 |
A' |
1853 |
1853 |
162.04 |
|
|
|
4 |
A' |
1514 |
1514 |
1.05 |
|
|
|
5 |
A' |
1259 |
1259 |
262.50 |
|
|
|
6 |
A' |
1114 |
1114 |
102.73 |
|
|
|
7 |
A' |
662 |
662 |
10.96 |
|
|
|
8 |
A" |
1069 |
1069 |
0.77 |
|
|
|
9 |
A" |
425 |
425 |
133.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7261.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7261.8 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=FULL/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.399 |
0.000 |
O2 |
-0.911 |
-0.642 |
0.000 |
O3 |
1.199 |
0.206 |
0.000 |
H4 |
-0.464 |
1.396 |
0.000 |
H5 |
-1.837 |
-0.304 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3839 | 1.2143 | 1.0993 | 1.9673 |
O2 | 1.3839 | | 2.2744 | 2.0867 | 0.9860 | O3 | 1.2143 | 2.2744 | | 2.0444 | 3.0789 | H4 | 1.0993 | 2.0867 | 2.0444 | | 2.1855 | H5 | 1.9673 | 0.9860 | 3.0789 | 2.1855 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
111.120 |
|
O2 |
C1 |
O3 |
122.046 |
O2 |
C1 |
H4 |
113.861 |
|
O3 |
C1 |
H4 |
124.093 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability