All results from a given calculation for C4H10O (Propane, 2-methoxy-)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -232.970905 |
Energy at 298.15K | |
HF Energy | -232.152668 |
Nuclear repulsion energy | 198.162793 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.693 |
-0.000 |
0.409 |
H2 |
1.555 |
-0.886 |
1.035 |
H3 |
2.714 |
-0.002 |
0.036 |
H4 |
1.557 |
0.887 |
1.033 |
O5 |
0.859 |
-0.001 |
-0.727 |
C6 |
-0.997 |
-1.266 |
0.250 |
H7 |
-2.085 |
-1.316 |
0.260 |
H8 |
-0.613 |
-2.146 |
-0.262 |
H9 |
-0.654 |
-1.287 |
1.284 |
C10 |
-0.995 |
1.267 |
0.249 |
H11 |
-2.083 |
1.319 |
0.259 |
H12 |
-0.653 |
1.288 |
1.283 |
H13 |
-0.610 |
2.146 |
-0.263 |
C14 |
-0.538 |
0.000 |
-0.471 |
H15 |
-0.978 |
0.000 |
-1.469 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
C1 | | 1.0936 | 1.0868 | 1.0936 | 1.4088 | 2.9767 | 4.0032 | 3.2208 | 2.8159 | 2.9758 | 4.0025 | 2.8152 | 3.2191 | 2.3979 | 3.2648 |
H2 | 1.0936 | | 1.7674 | 1.7729 | 2.0912 | 2.6967 | 3.7462 | 2.8238 | 2.2585 | 3.4282 | 4.3239 | 3.1077 | 3.9453 | 2.7263 | 3.6705 | H3 | 1.0868 | 1.7674 | | 1.7674 | 2.0050 | 3.9256 | 4.9804 | 3.9693 | 3.8144 | 3.9255 | 4.9803 | 3.8147 | 3.9687 | 3.2907 | 3.9864 | H4 | 1.0936 | 1.7729 | 1.7674 | | 2.0911 | 3.4305 | 4.3257 | 3.9482 | 3.1108 | 2.6960 | 3.7460 | 2.2591 | 2.8211 | 2.7268 | 3.6702 | O5 | 1.4088 | 2.0912 | 2.0050 | 2.0911 | | 2.4494 | 3.3725 | 2.6432 | 2.8263 | 2.4495 | 3.3725 | 2.8266 | 2.6431 | 1.4206 | 1.9814 | C6 | 2.9767 | 2.6967 | 3.9256 | 3.4305 | 2.4494 | | 1.0895 | 1.0885 | 1.0896 | 2.5325 | 2.8034 | 2.7763 | 3.4722 | 1.5272 | 2.1351 | H7 | 4.0032 | 3.7462 | 4.9804 | 4.3257 | 3.3725 | 1.0895 | | 1.7689 | 1.7597 | 2.8032 | 2.6344 | 3.1429 | 3.7997 | 2.1587 | 2.4393 | H8 | 3.2208 | 2.8238 | 3.9693 | 3.9482 | 2.6432 | 1.0885 | 1.7689 | | 1.7694 | 3.4722 | 3.7997 | 3.7662 | 4.2927 | 2.1577 | 2.4892 | H9 | 2.8159 | 2.2585 | 3.8144 | 3.1108 | 2.8263 | 1.0896 | 1.7597 | 1.7694 | | 2.7765 | 3.1436 | 2.5749 | 3.7662 | 2.1794 | 3.0565 | C10 | 2.9758 | 3.4282 | 3.9255 | 2.6960 | 2.4495 | 2.5325 | 2.8032 | 3.4722 | 2.7765 | | 1.0894 | 1.0896 | 1.0885 | 1.5272 | 2.1351 | H11 | 4.0025 | 4.3239 | 4.9803 | 3.7460 | 3.3725 | 2.8034 | 2.6344 | 3.7997 | 3.1436 | 1.0894 | | 1.7597 | 1.7689 | 2.1587 | 2.4390 | H12 | 2.8152 | 3.1077 | 3.8147 | 2.2591 | 2.8266 | 2.7763 | 3.1429 | 3.7662 | 2.5749 | 1.0896 | 1.7597 | | 1.7694 | 2.1794 | 3.0565 | H13 | 3.2191 | 3.9453 | 3.9687 | 2.8211 | 2.6431 | 3.4722 | 3.7997 | 4.2927 | 3.7662 | 1.0885 | 1.7689 | 1.7694 | | 2.1577 | 2.4894 | C14 | 2.3979 | 2.7263 | 3.2907 | 2.7268 | 1.4206 | 1.5272 | 2.1587 | 2.1577 | 2.1794 | 1.5272 | 2.1587 | 2.1794 | 2.1577 | | 1.0910 | H15 | 3.2648 | 3.6705 | 3.9864 | 3.6702 | 1.9814 | 2.1351 | 2.4393 | 2.4892 | 3.0565 | 2.1351 | 2.4390 | 3.0565 | 2.4894 | 1.0910 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O5 |
C14 |
115.881 |
|
H2 |
C1 |
H3 |
108.307 |
H2 |
C1 |
H4 |
108.312 |
|
H2 |
C1 |
O5 |
112.765 |
H3 |
C1 |
H4 |
108.308 |
|
H3 |
C1 |
O5 |
106.201 |
H4 |
C1 |
O5 |
112.762 |
|
O5 |
C14 |
C6 |
112.337 |
O5 |
C14 |
C10 |
112.343 |
|
O5 |
C14 |
H15 |
103.386 |
C6 |
C14 |
C10 |
112.016 |
|
C6 |
C14 |
H15 |
108.111 |
H7 |
C6 |
H8 |
108.621 |
|
H7 |
C6 |
H9 |
107.717 |
H7 |
C6 |
C14 |
110.050 |
|
H8 |
C6 |
H9 |
108.658 |
H8 |
C6 |
C14 |
110.022 |
|
H9 |
C6 |
C14 |
111.689 |
C10 |
C14 |
H15 |
108.110 |
|
H11 |
C10 |
H12 |
107.718 |
H11 |
C10 |
H13 |
108.620 |
|
H11 |
C10 |
C14 |
110.048 |
H12 |
C10 |
H13 |
108.658 |
|
H12 |
C10 |
C14 |
111.690 |
H13 |
C10 |
C14 |
110.024 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability