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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)
1A C1
1910171554
InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3 INChIKey=YOWQWFMSQCOSBA-UHFFFAOYSA-N
HF/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.8641 |
-0.0360 |
0.2437 |
|
1.8669 |
0.0319 |
-0.2222 |
| H2 |
1.7819 |
-0.2168 |
1.3098 |
|
1.7974 |
0.1904 |
-1.2927 |
| H3 |
2.7000 |
-0.5876 |
-0.1536 |
|
2.6978 |
0.5922 |
0.1734 |
| H4 |
2.0139 |
1.0215 |
0.0629 |
|
2.0148 |
-1.0214 |
-0.0175 |
| O5 |
0.7040 |
-0.5288 |
-0.4492 |
|
0.6985 |
0.5385 |
0.4464 |
| C6 |
-0.7729 |
1.3950 |
-0.0215 |
|
-0.7727 |
-1.3947 |
0.0414 |
| H7 |
-0.1981 |
1.8597 |
0.7729 |
|
-0.1883 |
-1.8755 |
-0.7362 |
| H8 |
-0.4636 |
1.8396 |
-0.9610 |
|
-0.4745 |
-1.8194 |
0.9936 |
| H9 |
-1.8155 |
1.6263 |
0.1438 |
|
-1.8131 |
-1.6299 |
-0.1315 |
| C10 |
-0.5653 |
-0.0988 |
-0.0646 |
|
-0.5661 |
0.0999 |
0.0558 |
| C11 |
-1.5036 |
-1.0141 |
0.1636 |
|
-1.5018 |
1.0096 |
-0.2027 |
| H12 |
-2.5106 |
-0.7292 |
0.3960 |
|
-2.5059 |
0.7194 |
-0.4410 |
| H13 |
-1.2747 |
-2.0592 |
0.0951 |
|
-1.2741 |
2.0561 |
-0.1532 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
O5 |
C6 |
H7 |
H8 |
H9 |
C10 |
C11 |
H12 |
H13 |
| C1 |
|
1.0845 |
1.0774 |
1.0832 |
1.4383 |
3.0119 |
2.8506 |
3.2230 |
4.0389 |
2.4497 |
3.5077 |
4.4319 |
3.7374 |
| H2 |
1.0845 |
| 1.7669 |
1.7725 |
2.0864 |
3.3011 |
2.9189 |
3.7984 |
4.2069 |
2.7226 |
3.5699 |
4.4185 |
3.7701 |
| H3 |
1.0774 |
1.7669 |
| 1.7626 |
2.0186 |
4.0011 |
3.9047 |
4.0684 |
5.0378 |
3.3029 |
4.2370 |
5.2414 |
4.2457 |
| H4 |
1.0832 |
1.7725 |
1.7626 |
| 2.0931 |
2.8129 |
2.4697 |
2.8028 |
3.8777 |
2.8149 |
4.0652 |
4.8628 |
4.5063 |
| O5 |
1.4383 |
2.0864 |
2.0186 |
2.0931 |
| 2.4628 |
2.8305 |
2.6898 |
3.3681 |
1.3943 |
2.3419 |
3.3299 |
2.5601 |
| C6 |
3.0119 |
3.3011 |
4.0011 |
2.8129 |
2.4628 |
|
1.0850 |
1.0845 |
1.0806 |
1.5088 |
2.5242 |
2.7759 |
3.4924 |
| H7 |
2.8506 |
2.9189 |
3.9047 |
2.4697 |
2.8305 |
1.0850 |
| 1.7543 |
1.7510 |
2.1615 |
3.2146 |
3.4917 |
4.1202 |
| H8 |
3.2230 |
3.7984 |
4.0684 |
2.8028 |
2.6898 |
1.0845 |
1.7543 |
| 1.7589 |
2.1381 |
3.2388 |
3.5539 |
4.1200 |
| H9 |
4.0389 |
4.2069 |
5.0378 |
3.8777 |
3.3681 |
1.0806 |
1.7510 |
1.7589 |
| 2.1407 |
2.6588 |
2.4688 |
3.7253 |
| C10 |
2.4497 |
2.7226 |
3.3029 |
2.8149 |
1.3943 |
1.5088 |
2.1615 |
2.1381 |
2.1407 |
|
1.3305 |
2.0961 |
2.0909 |
| C11 |
3.5077 |
3.5699 |
4.2370 |
4.0652 |
2.3419 |
2.5242 |
3.2146 |
3.2388 |
2.6588 |
1.3305 |
|
1.0720 |
1.0721 |
| H12 |
4.4319 |
4.4185 |
5.2414 |
4.8628 |
3.3299 |
2.7759 |
3.4917 |
3.5539 |
2.4688 |
2.0961 |
1.0720 |
| 1.8404 |
| H13 |
3.7374 |
3.7701 |
4.2457 |
4.5063 |
2.5601 |
3.4924 |
4.1202 |
4.1200 |
3.7253 |
2.0909 |
1.0721 |
1.8404 |
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Maximum atom distance is 5.2414Å
between atoms H3 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O5 |
C10 |
119.721 |
|
O5 |
C10 |
C6 |
116.007 |
|
O5 |
C10 |
C11 |
118.503 |
|
C6 |
C10 |
C11 |
125.391 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
H3 |
109.628 |
|
H2 |
C1 |
H4 |
109.713 |
|
H2 |
C1 |
O5 |
110.815 |
|
H3 |
C1 |
H4 |
109.330 |
|
H3 |
C1 |
O5 |
105.825 |
|
H4 |
C1 |
O5 |
111.446 |
|
H7 |
C6 |
H8 |
107.916 |
|
H7 |
C6 |
H9 |
107.906 |
|
H7 |
C6 |
C10 |
111.844 |
|
H8 |
C6 |
H9 |
108.655 |
|
H8 |
C6 |
C10 |
109.992 |
|
H9 |
C6 |
C10 |
110.428 |
|
C10 |
C11 |
H12 |
121.118 |
|
C10 |
C11 |
H13 |
120.606 |
|
H12 |
C11 |
H13 |
118.259 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.