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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C4H10O (Propane, 2-methoxy-)
1A' CS
1910171554
InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3 INChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7067 |
-0.0000 |
-0.4563 |
|
-1.7194 |
-0.0000 |
0.4058 |
| H2 |
-1.5339 |
-0.8994 |
-1.0846 |
|
-1.5652 |
0.8994 |
1.0388 |
| H3 |
-2.7661 |
-0.0003 |
-0.1370 |
|
-2.7690 |
0.0002 |
0.0554 |
| H4 |
-1.5342 |
0.8997 |
-1.0842 |
|
-1.5655 |
-0.8997 |
1.0385 |
| O5 |
-0.9176 |
-0.0001 |
0.7843 |
|
-0.8941 |
0.0001 |
-0.8111 |
| C6 |
1.0261 |
-1.2948 |
-0.2547 |
|
1.0181 |
1.2949 |
0.2848 |
| H7 |
2.1248 |
-1.3432 |
-0.2116 |
|
2.1176 |
1.3433 |
0.2741 |
| H8 |
0.6164 |
-2.1915 |
0.2345 |
|
0.6229 |
2.1915 |
-0.2163 |
| H9 |
0.7230 |
-1.2965 |
-1.3118 |
|
0.6839 |
1.2966 |
1.3324 |
| C10 |
1.0259 |
1.2949 |
-0.2546 |
|
1.0180 |
-1.2949 |
0.2848 |
| H11 |
2.1246 |
1.3435 |
-0.2115 |
|
2.1175 |
-1.3434 |
0.2741 |
| H12 |
0.7228 |
1.2966 |
-1.3117 |
|
0.6839 |
-1.2965 |
1.3325 |
| H13 |
0.6160 |
2.1915 |
0.2346 |
|
0.6228 |
-2.1915 |
-0.2162 |
| C14 |
0.5317 |
0.0000 |
0.4839 |
|
0.5457 |
0.0000 |
-0.4680 |
| H15 |
0.9850 |
0.0000 |
1.4996 |
|
1.0288 |
-0.0000 |
-1.4699 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
| C1 |
|
1.1106 |
1.1065 |
1.1106 |
1.4704 |
3.0308 |
4.0675 |
3.2675 |
2.8837 |
3.0307 |
4.0674 |
2.8836 |
3.2673 |
2.4279 |
3.3274 |
| H2 |
1.1106 |
| 1.7957 |
1.7991 |
2.1636 |
2.7200 |
3.7874 |
2.8342 |
2.3027 |
3.4722 |
4.3792 |
3.1570 |
3.9895 |
2.7451 |
3.7191 |
| H3 |
1.1065 |
1.7957 |
| 1.7957 |
2.0654 |
4.0089 |
5.0725 |
4.0473 |
3.9031 |
4.0089 |
5.0725 |
3.9031 |
4.0474 |
3.3558 |
4.0927 |
| H4 |
1.1106 |
1.7991 |
1.7957 |
| 2.1636 |
3.4726 |
4.3795 |
3.9899 |
3.1575 |
2.7200 |
3.7875 |
2.3029 |
2.8340 |
2.7452 |
3.7191 |
| O5 |
1.4704 |
2.1636 |
2.0654 |
2.1636 |
| 2.5561 |
3.4716 |
2.7309 |
2.9607 |
2.5562 |
3.4716 |
2.9607 |
2.7309 |
1.4801 |
2.0326 |
| C6 |
3.0308 |
2.7200 |
4.0089 |
3.4726 |
2.5561 |
|
1.1006 |
1.1006 |
1.0997 |
2.5897 |
2.8582 |
2.8151 |
3.5443 |
1.5705 |
2.1808 |
| H7 |
4.0675 |
3.7874 |
5.0725 |
4.3795 |
3.4716 |
1.1006 |
| 1.7872 |
1.7826 |
2.8582 |
2.6868 |
3.1850 |
3.8691 |
2.1968 |
2.4560 |
| H8 |
3.2675 |
2.8342 |
4.0473 |
3.9899 |
2.7309 |
1.1006 |
1.7872 |
| 1.7897 |
3.5443 |
3.8691 |
3.8169 |
4.3831 |
2.2073 |
2.5572 |
| H9 |
2.8837 |
2.3027 |
3.9031 |
3.1575 |
2.9607 |
1.0997 |
1.7826 |
1.7897 |
| 2.8151 |
3.1851 |
2.5931 |
3.8169 |
2.2230 |
3.1070 |
| C10 |
3.0307 |
3.4722 |
4.0089 |
2.7200 |
2.5562 |
2.5897 |
2.8582 |
3.5443 |
2.8151 |
|
1.1006 |
1.0997 |
1.1006 |
1.5705 |
2.1808 |
| H11 |
4.0674 |
4.3792 |
5.0725 |
3.7875 |
3.4716 |
2.8582 |
2.6868 |
3.8691 |
3.1851 |
1.1006 |
| 1.7826 |
1.7871 |
2.1968 |
2.4560 |
| H12 |
2.8836 |
3.1570 |
3.9031 |
2.3029 |
2.9607 |
2.8151 |
3.1850 |
3.8169 |
2.5931 |
1.0997 |
1.7826 |
| 1.7897 |
2.2230 |
3.1070 |
| H13 |
3.2673 |
3.9895 |
4.0474 |
2.8340 |
2.7309 |
3.5443 |
3.8691 |
4.3831 |
3.8169 |
1.1006 |
1.7871 |
1.7897 |
| 2.2073 |
2.5572 |
| C14 |
2.4279 |
2.7451 |
3.3558 |
2.7452 |
1.4801 |
1.5705 |
2.1968 |
2.2073 |
2.2230 |
1.5705 |
2.1968 |
2.2230 |
2.2073 |
|
1.1123 |
| H15 |
3.3274 |
3.7191 |
4.0927 |
3.7191 |
2.0326 |
2.1808 |
2.4560 |
2.5572 |
3.1070 |
2.1808 |
2.4560 |
3.1070 |
2.5572 |
1.1123 |
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Maximum atom distance is 5.0725Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C14 |
110.744 |
|
O5 |
C14 |
C6 |
113.807 |
|
O5 |
C14 |
C10 |
113.808 |
|
C6 |
C14 |
C10 |
111.074 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
108.183 |
|
H2 |
C1 |
H4 |
108.186 |
|
H2 |
C1 |
O5 |
113.186 |
|
H3 |
C1 |
H4 |
108.183 |
|
H3 |
C1 |
O5 |
105.684 |
|
H4 |
C1 |
O5 |
113.185 |
|
O5 |
C14 |
H15 |
102.337 |
|
C6 |
C14 |
H15 |
107.527 |
|
H7 |
C6 |
H8 |
108.567 |
|
H7 |
C6 |
H9 |
108.226 |
|
H7 |
C6 |
C14 |
109.398 |
|
H8 |
C6 |
H9 |
108.866 |
|
H8 |
C6 |
C14 |
110.212 |
|
H9 |
C6 |
C14 |
111.502 |
|
C10 |
C14 |
H15 |
107.528 |
|
H11 |
C10 |
H12 |
108.226 |
|
H11 |
C10 |
H13 |
108.567 |
|
H11 |
C10 |
C14 |
109.398 |
|
H12 |
C10 |
H13 |
108.866 |
|
H12 |
C10 |
C14 |
111.502 |
|
H13 |
C10 |
C14 |
110.212 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.