All results from a given calculation for C3H8O2 (1,3-Propanediol)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -268.804779 |
Energy at 298.15K | |
HF Energy | -267.990635 |
Nuclear repulsion energy | 194.694164 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.009 |
1.030 |
-0.362 |
C2 |
1.288 |
0.467 |
0.179 |
C3 |
-1.232 |
0.424 |
0.314 |
H4 |
-0.063 |
0.811 |
-1.430 |
H5 |
-0.002 |
2.117 |
-0.243 |
O6 |
1.279 |
-0.946 |
-0.084 |
O7 |
-1.514 |
-0.897 |
-0.141 |
H8 |
2.072 |
-1.353 |
0.288 |
H9 |
-0.690 |
-1.403 |
-0.078 |
H10 |
2.149 |
0.953 |
-0.290 |
H11 |
1.341 |
0.647 |
1.259 |
H12 |
-1.084 |
0.432 |
1.402 |
H13 |
-2.122 |
1.015 |
0.100 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
H4 |
H5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 | | 1.5136 | 1.5240 | 1.0910 | 1.0937 | 2.3753 | 2.4554 | 3.2301 | 2.5425 | 2.1601 | 2.1436 | 2.1513 | 2.1634 |
C2 | 1.5136 | | 2.5240 | 2.1286 | 2.1365 | 1.4378 | 3.1327 | 1.9851 | 2.7340 | 1.0949 | 1.0956 | 2.6686 | 3.4542 | C3 | 1.5240 | 2.5240 | | 2.1355 | 2.1657 | 2.8889 | 1.4256 | 3.7526 | 1.9456 | 3.4754 | 2.7498 | 1.0978 | 1.0889 | H4 | 1.0910 | 2.1286 | 2.1355 | | 1.7660 | 2.5884 | 2.5857 | 3.4920 | 2.6689 | 2.4919 | 3.0371 | 3.0343 | 2.5735 | H5 | 1.0937 | 2.1365 | 2.1657 | 1.7660 | | 3.3245 | 3.3737 | 4.0778 | 3.5904 | 2.4461 | 2.4936 | 2.5917 | 2.4139 | O6 | 2.3753 | 1.4378 | 2.8889 | 2.5884 | 3.3245 | | 2.7945 | 0.9661 | 2.0218 | 2.0994 | 2.0848 | 3.1133 | 3.9303 | O7 | 2.4554 | 3.1327 | 1.4256 | 2.5857 | 3.3737 | 2.7945 | | 3.6411 | 0.9689 | 4.1066 | 3.5346 | 2.0812 | 2.0202 | H8 | 3.2301 | 1.9851 | 3.7526 | 3.4920 | 4.0778 | 0.9661 | 3.6411 | | 2.7874 | 2.3791 | 2.3407 | 3.7934 | 4.8202 | H9 | 2.5425 | 2.7340 | 1.9456 | 2.6689 | 3.5904 | 2.0218 | 0.9689 | 2.7874 | | 3.6956 | 3.1801 | 2.3896 | 2.8150 | H10 | 2.1601 | 1.0949 | 3.4754 | 2.4919 | 2.4461 | 2.0994 | 4.1066 | 2.3791 | 3.6956 | | 1.7738 | 3.6862 | 4.2891 | H11 | 2.1436 | 1.0956 | 2.7498 | 3.0371 | 2.4936 | 2.0848 | 3.5346 | 2.3407 | 3.1801 | 1.7738 | | 2.4383 | 3.6696 | H12 | 2.1513 | 2.6686 | 1.0978 | 3.0343 | 2.5917 | 3.1133 | 2.0812 | 3.7934 | 2.3896 | 3.6862 | 2.4383 | | 1.7641 | H13 | 2.1634 | 3.4542 | 1.0889 | 2.5735 | 2.4139 | 3.9303 | 2.0202 | 4.8202 | 2.8150 | 4.2891 | 3.6696 | 1.7641 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
107.162 |
|
C1 |
C2 |
H10 |
110.787 |
C1 |
C2 |
H11 |
109.438 |
|
C1 |
C3 |
O7 |
112.662 |
C1 |
C3 |
H12 |
109.195 |
|
C1 |
C3 |
H13 |
110.675 |
C2 |
C1 |
C3 |
112.388 |
|
C2 |
C1 |
H4 |
108.536 |
C2 |
C1 |
H5 |
108.998 |
|
C2 |
O6 |
H8 |
109.778 |
C3 |
C1 |
H4 |
108.360 |
|
C3 |
C1 |
H5 |
110.570 |
C3 |
O7 |
H9 |
107.146 |
|
H4 |
C1 |
H5 |
107.864 |
O6 |
C2 |
H10 |
111.262 |
|
O6 |
C2 |
H11 |
110.031 |
O7 |
C3 |
H12 |
110.461 |
|
O7 |
C3 |
H13 |
106.139 |
H10 |
C2 |
H11 |
108.155 |
|
H12 |
C3 |
H13 |
107.563 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability