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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 C5H12O (Propane, 1-ethoxy-)
1A' CS
1910171554
InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.4915 |
-2.6382 |
0.0000 |
|
-1.7376 |
-2.4830 |
0.0000 |
| H2 |
-2.5285 |
-3.0115 |
0.0000 |
|
-1.6274 |
-3.5796 |
0.0000 |
| H3 |
-0.9756 |
-3.0247 |
0.8930 |
|
-2.3087 |
-2.1841 |
0.8930 |
| H4 |
-0.9756 |
-3.0247 |
-0.8930 |
|
-2.3087 |
-2.1841 |
-0.8930 |
| C5 |
-1.4685 |
-1.1199 |
0.0000 |
|
-0.3775 |
-1.8078 |
0.0000 |
| H6 |
-1.9946 |
-0.7200 |
-0.8933 |
|
0.2101 |
-2.1102 |
-0.8933 |
| H7 |
-1.9946 |
-0.7200 |
0.8933 |
|
0.2101 |
-2.1102 |
0.8933 |
| O8 |
-0.1141 |
-0.7030 |
0.0000 |
|
-0.5852 |
-0.4060 |
0.0000 |
| C9 |
0.0000 |
0.7077 |
0.0000 |
|
0.6386 |
0.3051 |
0.0000 |
| H10 |
-0.5026 |
1.1390 |
-0.8939 |
|
1.2444 |
0.0375 |
-0.8939 |
| H11 |
-0.5026 |
1.1390 |
0.8939 |
|
1.2444 |
0.0375 |
0.8939 |
| C12 |
1.4760 |
1.0737 |
0.0000 |
|
0.3325 |
1.7947 |
0.0000 |
| H13 |
1.9477 |
0.6152 |
0.8866 |
|
-0.2845 |
2.0227 |
0.8866 |
| H14 |
1.9477 |
0.6152 |
-0.8866 |
|
-0.2845 |
2.0227 |
-0.8866 |
| C15 |
1.6921 |
2.5881 |
0.0000 |
|
1.6059 |
2.6425 |
0.0000 |
| H16 |
1.2385 |
3.0547 |
-0.8915 |
|
2.2224 |
2.4343 |
-0.8915 |
| H17 |
1.2385 |
3.0547 |
0.8915 |
|
2.2224 |
2.4343 |
0.8915 |
| H18 |
2.7650 |
2.8387 |
0.0000 |
|
1.3695 |
3.7186 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.1022 |
1.1014 |
1.1014 |
1.5185 |
2.1749 |
2.1749 |
2.3753 |
3.6632 |
4.0055 |
4.0055 |
4.7522 |
4.8165 |
4.8165 |
6.1196 |
6.3762 |
6.3762 |
6.9364 |
| H2 |
1.1022 |
| 1.7914 |
1.7914 |
2.1683 |
2.5166 |
2.5166 |
3.3404 |
4.4972 |
4.7042 |
4.7042 |
5.7205 |
5.8288 |
5.8288 |
7.0120 |
7.1960 |
7.1960 |
7.8896 |
| H3 |
1.1014 |
1.7914 |
| 1.7861 |
2.1607 |
3.0888 |
2.5199 |
2.6324 |
3.9598 |
4.5556 |
4.1905 |
4.8585 |
4.6685 |
4.9961 |
6.2784 |
6.7116 |
6.4700 |
7.0121 |
| H4 |
1.1014 |
1.7914 |
1.7861 |
| 2.1607 |
2.5199 |
3.0888 |
2.6324 |
3.9598 |
4.1905 |
4.5556 |
4.8585 |
4.9961 |
4.6685 |
6.2784 |
6.4700 |
6.7116 |
7.0121 |
| C5 |
1.5185 |
2.1683 |
2.1607 |
2.1607 |
|
1.1111 |
1.1111 |
1.4171 |
2.3444 |
2.6143 |
2.6143 |
3.6718 |
3.9328 |
3.9328 |
4.8722 |
5.0547 |
5.0547 |
5.7960 |
| H6 |
2.1749 |
2.5166 |
3.0888 |
2.5199 |
1.1111 |
| 1.7865 |
2.0820 |
2.6105 |
2.3838 |
2.9793 |
4.0076 |
4.5269 |
4.1624 |
5.0333 |
4.9701 |
5.2808 |
6.0098 |
| H7 |
2.1749 |
2.5166 |
2.5199 |
3.0888 |
1.1111 |
1.7865 |
| 2.0820 |
2.6105 |
2.9793 |
2.3838 |
4.0076 |
4.1624 |
4.5269 |
5.0333 |
5.2808 |
4.9701 |
6.0098 |
| O8 |
2.3753 |
3.3404 |
2.6324 |
2.6324 |
1.4171 |
2.0820 |
2.0820 |
|
1.4153 |
2.0840 |
2.0840 |
2.3844 |
2.6029 |
2.6029 |
3.7542 |
4.0920 |
4.0920 |
4.5644 |
| C9 |
3.6632 |
4.4972 |
3.9598 |
3.9598 |
2.3444 |
2.6105 |
2.6105 |
1.4153 |
|
1.1125 |
1.1125 |
1.5207 |
2.1420 |
2.1420 |
2.5297 |
2.7995 |
2.7995 |
3.4910 |
| H10 |
4.0055 |
4.7042 |
4.5556 |
4.1905 |
2.6143 |
2.3838 |
2.9793 |
2.0840 |
1.1125 |
| 1.7877 |
2.1721 |
3.0738 |
2.5057 |
2.7777 |
2.5886 |
3.1446 |
3.7901 |
| H11 |
4.0055 |
4.7042 |
4.1905 |
4.5556 |
2.6143 |
2.9793 |
2.3838 |
2.0840 |
1.1125 |
1.7877 |
| 2.1721 |
2.5057 |
3.0738 |
2.7777 |
3.1446 |
2.5886 |
3.7901 |
| C12 |
4.7522 |
5.7205 |
4.8585 |
4.8585 |
3.6718 |
4.0076 |
4.0076 |
2.3844 |
1.5207 |
2.1721 |
2.1721 |
|
1.1040 |
1.1040 |
1.5298 |
2.1853 |
2.1853 |
2.1856 |
| H13 |
4.8165 |
5.8288 |
4.6685 |
4.9961 |
3.9328 |
4.5269 |
4.1624 |
2.6029 |
2.1420 |
3.0738 |
2.5057 |
1.1040 |
| 1.7731 |
2.1780 |
3.1009 |
2.5405 |
2.5295 |
| H14 |
4.8165 |
5.8288 |
4.9961 |
4.6685 |
3.9328 |
4.1624 |
4.5269 |
2.6029 |
2.1420 |
2.5057 |
3.0738 |
1.1040 |
1.7731 |
| 2.1780 |
2.5405 |
3.1009 |
2.5295 |
| C15 |
6.1196 |
7.0120 |
6.2784 |
6.2784 |
4.8722 |
5.0333 |
5.0333 |
3.7542 |
2.5297 |
2.7777 |
2.7777 |
1.5298 |
2.1780 |
2.1780 |
|
1.1037 |
1.1037 |
1.1018 |
| H16 |
6.3762 |
7.1960 |
6.7116 |
6.4700 |
5.0547 |
4.9701 |
5.2808 |
4.0920 |
2.7995 |
2.5886 |
3.1446 |
2.1853 |
3.1009 |
2.5405 |
1.1037 |
| 1.7829 |
1.7809 |
| H17 |
6.3762 |
7.1960 |
6.4700 |
6.7116 |
5.0547 |
5.2808 |
4.9701 |
4.0920 |
2.7995 |
3.1446 |
2.5886 |
2.1853 |
2.5405 |
3.1009 |
1.1037 |
1.7829 |
| 1.7809 |
| H18 |
6.9364 |
7.8896 |
7.0121 |
7.0121 |
5.7960 |
6.0098 |
6.0098 |
4.5644 |
3.4910 |
3.7901 |
3.7901 |
2.1856 |
2.5295 |
2.5295 |
1.1018 |
1.7809 |
1.7809 |
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Maximum atom distance is 7.8896Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.974 |
|
C5 |
O8 |
C9 |
111.731 |
|
O8 |
C9 |
C12 |
108.550 |
|
C9 |
C12 |
C15 |
112.045 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.648 |
|
C1 |
C5 |
H7 |
110.648 |
|
H2 |
C1 |
H3 |
108.774 |
|
H2 |
C1 |
H4 |
108.774 |
|
H2 |
C1 |
C5 |
110.663 |
|
H3 |
C1 |
H4 |
108.359 |
|
H3 |
C1 |
C5 |
110.108 |
|
H4 |
C1 |
C5 |
110.108 |
|
H6 |
C5 |
H7 |
107.014 |
|
H6 |
C5 |
O8 |
110.287 |
|
H7 |
C5 |
O8 |
110.287 |
|
O8 |
C9 |
H10 |
110.490 |
|
O8 |
C9 |
H11 |
110.490 |
|
C9 |
C12 |
H13 |
108.347 |
|
C9 |
C12 |
H14 |
108.347 |
|
H10 |
C9 |
H11 |
106.929 |
|
H10 |
C9 |
C12 |
110.191 |
|
H11 |
C9 |
C12 |
110.191 |
|
C12 |
C15 |
H16 |
111.127 |
|
C12 |
C15 |
H17 |
111.127 |
|
C12 |
C15 |
H18 |
111.267 |
|
H13 |
C12 |
H14 |
106.850 |
|
H13 |
C12 |
C15 |
110.537 |
|
H14 |
C12 |
C15 |
110.537 |
|
H16 |
C15 |
H17 |
107.746 |
|
H16 |
C15 |
H18 |
107.701 |
|
H17 |
C15 |
H18 |
107.701 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.