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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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.7207 |
-0.0002 |
0.4056 |
|
1.7324 |
0.0003 |
-0.3526 |
H2 |
1.5926 |
-0.8917 |
1.0371 |
|
1.6236 |
0.8918 |
-0.9878 |
H3 |
2.7417 |
-0.0013 |
0.0135 |
|
2.7408 |
0.0016 |
0.0706 |
H4 |
1.5939 |
0.8928 |
1.0352 |
|
1.6250 |
-0.8928 |
-0.9858 |
O5 |
0.8666 |
-0.0007 |
-0.7210 |
|
0.8441 |
0.0008 |
0.7473 |
C6 |
-1.0119 |
-1.2744 |
0.2471 |
|
-1.0040 |
1.2743 |
-0.2781 |
H7 |
-2.1067 |
-1.3246 |
0.2466 |
|
-2.0983 |
1.3244 |
-0.3112 |
H8 |
-0.6267 |
-2.1613 |
-0.2670 |
|
-0.6348 |
2.1613 |
0.2474 |
H9 |
-0.6827 |
-1.3096 |
1.2920 |
|
-0.6428 |
1.3094 |
-1.3125 |
C10 |
-1.0108 |
1.2751 |
0.2467 |
|
-1.0027 |
-1.2752 |
-0.2775 |
H11 |
-2.1056 |
1.3263 |
0.2459 |
|
-2.0969 |
-1.3265 |
-0.3103 |
H12 |
-0.6819 |
1.3101 |
1.2917 |
|
-0.6418 |
-1.3103 |
-1.3119 |
H13 |
-0.6247 |
2.1615 |
-0.2674 |
|
-0.6324 |
-2.1615 |
0.2483 |
C14 |
-0.5421 |
0.0000 |
-0.4636 |
|
-0.5561 |
-0.0000 |
0.4467 |
H15 |
-0.9679 |
0.0001 |
-1.4744 |
|
-1.0126 |
-0.0000 |
1.4440 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
H15 |
C1 |
|
1.1000 |
1.0936 |
1.1000 |
1.4138 |
3.0193 |
4.0532 |
3.2609 |
2.8769 |
3.0187 |
4.0529 |
2.8766 |
3.2598 |
2.4241 |
3.2807 |
H2 |
1.1000 |
| 1.7779 |
1.7846 |
2.1005 |
2.7484 |
3.8075 |
2.8702 |
2.3273 |
3.4781 |
4.3843 |
3.1758 |
3.9925 |
2.7576 |
3.6958 |
H3 |
1.0936 |
1.7779 |
| 1.7779 |
2.0138 |
3.9705 |
5.0311 |
4.0113 |
3.8823 |
3.9705 |
5.0312 |
3.8826 |
4.0111 |
3.3183 |
3.9968 |
H4 |
1.1000 |
1.7846 |
1.7779 |
| 2.1004 |
3.4797 |
4.3856 |
3.9943 |
3.1779 |
2.7481 |
3.8075 |
2.3278 |
2.8685 |
2.7579 |
3.6957 |
O5 |
1.4138 |
2.1005 |
2.0138 |
2.1004 |
| 2.4675 |
3.3955 |
2.6654 |
2.8576 |
2.4675 |
3.3956 |
2.8578 |
2.6655 |
1.4321 |
1.9831 |
C6 |
3.0193 |
2.7484 |
3.9705 |
3.4797 |
2.4675 |
|
1.0960 |
1.0951 |
1.0961 |
2.5494 |
2.8213 |
2.8071 |
3.4957 |
1.5329 |
2.1424 |
H7 |
4.0532 |
3.8075 |
5.0311 |
4.3856 |
3.3955 |
1.0960 |
| 1.7760 |
1.7666 |
2.8212 |
2.6509 |
3.1724 |
3.8228 |
2.1695 |
2.4523 |
H8 |
3.2609 |
2.8702 |
4.0113 |
3.9943 |
2.6654 |
1.0951 |
1.7760 |
| 1.7774 |
3.4957 |
3.8228 |
3.8057 |
4.3228 |
2.1719 |
2.4992 |
H9 |
2.8769 |
2.3273 |
3.8823 |
3.1779 |
2.8576 |
1.0961 |
1.7666 |
1.7774 |
| 2.8072 |
3.1728 |
2.6196 |
3.8057 |
2.1947 |
3.0740 |
C10 |
3.0187 |
3.4781 |
3.9705 |
2.7481 |
2.4675 |
2.5494 |
2.8212 |
3.4957 |
2.8072 |
|
1.0960 |
1.0961 |
1.0951 |
1.5329 |
2.1424 |
H11 |
4.0529 |
4.3843 |
5.0312 |
3.8075 |
3.3956 |
2.8213 |
2.6509 |
3.8228 |
3.1728 |
1.0960 |
| 1.7666 |
1.7760 |
2.1695 |
2.4521 |
H12 |
2.8766 |
3.1758 |
3.8826 |
2.3278 |
2.8578 |
2.8071 |
3.1724 |
3.8057 |
2.6196 |
1.0961 |
1.7666 |
| 1.7774 |
2.1948 |
3.0740 |
H13 |
3.2598 |
3.9925 |
4.0111 |
2.8685 |
2.6655 |
3.4957 |
3.8228 |
4.3228 |
3.8057 |
1.0951 |
1.7760 |
1.7774 |
| 2.1719 |
2.4993 |
C14 |
2.4241 |
2.7576 |
3.3183 |
2.7579 |
1.4321 |
1.5329 |
2.1695 |
2.1719 |
2.1947 |
1.5329 |
2.1695 |
2.1948 |
2.1719 |
|
1.0968 |
H15 |
3.2807 |
3.6958 |
3.9968 |
3.6957 |
1.9831 |
2.1424 |
2.4523 |
2.4992 |
3.0740 |
2.1424 |
2.4521 |
3.0740 |
2.4993 |
1.0968 |
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Maximum atom distance is 5.0312Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O5 |
C14 |
116.811 |
|
O5 |
C14 |
C6 |
112.606 |
O5 |
C14 |
C10 |
112.611 |
|
C6 |
C14 |
C10 |
112.518 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
H3 |
108.284 |
|
H2 |
C1 |
H4 |
108.416 |
H2 |
C1 |
O5 |
112.755 |
|
H3 |
C1 |
H4 |
108.285 |
H3 |
C1 |
O5 |
106.157 |
|
H4 |
C1 |
O5 |
112.753 |
O5 |
C14 |
H15 |
102.483 |
|
C6 |
C14 |
H15 |
107.959 |
H7 |
C6 |
H8 |
108.304 |
|
H7 |
C6 |
H9 |
107.395 |
H7 |
C6 |
C14 |
110.121 |
|
H8 |
C6 |
H9 |
108.414 |
H8 |
C6 |
C14 |
110.359 |
|
H9 |
C6 |
C14 |
112.122 |
C10 |
C14 |
H15 |
107.958 |
|
H11 |
C10 |
H12 |
107.395 |
H11 |
C10 |
H13 |
108.303 |
|
H11 |
C10 |
C14 |
110.120 |
H12 |
C10 |
H13 |
108.414 |
|
H12 |
C10 |
C14 |
112.123 |
H13 |
C10 |
C14 |
110.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.