Jump to
S1C2
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -189.242385 |
Energy at 298.15K | -189.245127 |
HF Energy | -188.760278 |
Nuclear repulsion energy | 70.142084 |
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 |
A' |
3759 |
3528 |
62.07 |
|
|
|
2 |
A' |
3171 |
2976 |
41.26 |
|
|
|
3 |
A' |
1921 |
1803 |
329.98 |
|
|
|
4 |
A' |
1462 |
1373 |
8.02 |
|
|
|
5 |
A' |
1370 |
1286 |
12.38 |
|
|
|
6 |
A' |
1191 |
1117 |
266.36 |
|
|
|
7 |
A' |
645 |
605 |
56.53 |
|
|
|
8 |
A" |
1085 |
1018 |
0.58 |
|
|
|
9 |
A" |
698 |
655 |
176.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7650.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7180.6 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 MP3/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.423 |
0.000 |
O2 |
-1.032 |
-0.438 |
0.000 |
O3 |
1.160 |
0.106 |
0.000 |
H4 |
-0.372 |
1.454 |
0.000 |
H5 |
-0.649 |
-1.335 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3447 | 1.2026 | 1.0959 | 1.8740 |
O2 | 1.3447 | | 2.2592 | 2.0046 | 0.9750 | O3 | 1.2026 | 2.2592 | | 2.0402 | 2.3131 | H4 | 1.0959 | 2.0046 | 2.0402 | | 2.8027 | H5 | 1.8740 | 0.9750 | 2.3131 | 2.8027 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
106.691 |
|
O2 |
C1 |
O3 |
124.886 |
O2 |
C1 |
H4 |
110.022 |
|
O3 |
C1 |
H4 |
125.092 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -189.233278 |
Energy at 298.15K | |
HF Energy | -188.750450 |
Nuclear repulsion energy | 69.892920 |
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 |
A' |
3816 |
3581 |
63.91 |
|
|
|
2 |
A' |
3072 |
2884 |
76.51 |
|
|
|
3 |
A' |
1961 |
1841 |
265.77 |
|
|
|
4 |
A' |
1491 |
1399 |
2.80 |
|
|
|
5 |
A' |
1344 |
1261 |
354.71 |
|
|
|
6 |
A' |
1172 |
1100 |
39.41 |
|
|
|
7 |
A' |
674 |
632 |
10.71 |
|
|
|
8 |
A" |
1067 |
1002 |
1.20 |
|
|
|
9 |
A" |
509 |
478 |
109.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7553.3 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7089.5 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 Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.386 |
0.000 |
O2 |
-0.899 |
-0.623 |
0.000 |
O3 |
1.180 |
0.192 |
0.000 |
H4 |
-0.452 |
1.392 |
0.000 |
H5 |
-1.797 |
-0.257 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3513 | 1.1963 | 1.1032 | 1.9086 |
O2 | 1.3513 | | 2.2336 | 2.0640 | 0.9698 | O3 | 1.1963 | 2.2336 | | 2.0265 | 3.0112 | H4 | 1.1032 | 2.0640 | 2.0265 | | 2.1278 | H5 | 1.9086 | 0.9698 | 3.0112 | 2.1278 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.528 |
|
O2 |
C1 |
O3 |
122.379 |
O2 |
C1 |
H4 |
114.089 |
|
O3 |
C1 |
H4 |
123.531 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability