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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 C3H7OC3H7 (di-n-propyl ether)
1A C2
1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1141 |
|
0.1105 |
-0.0287 |
0.0000 |
| C2 |
0.0221 |
1.1815 |
0.9021 |
|
0.8675 |
-0.2484 |
1.1815 |
| C3 |
-0.0221 |
-1.1815 |
0.9021 |
|
0.8786 |
-0.2056 |
-1.1815 |
| C4 |
0.0000 |
2.3796 |
-0.0340 |
|
-0.0329 |
0.0085 |
2.3796 |
| C5 |
0.0000 |
-2.3796 |
-0.0340 |
|
-0.0329 |
0.0085 |
-2.3796 |
| C6 |
-1.2646 |
2.4347 |
-0.8917 |
|
-0.5448 |
1.4483 |
2.4347 |
| C7 |
1.2646 |
-2.4347 |
-0.8917 |
|
-1.1812 |
-0.9995 |
-2.4347 |
| H8 |
-0.8540 |
1.2036 |
1.5761 |
|
1.7403 |
0.4299 |
1.2036 |
| H9 |
0.9269 |
1.1971 |
1.5355 |
|
1.2529 |
-1.2834 |
1.1971 |
| H10 |
0.8540 |
-1.2036 |
1.5761 |
|
1.3105 |
-1.2231 |
-1.2036 |
| H11 |
-0.9269 |
-1.1971 |
1.5355 |
|
1.7194 |
0.5107 |
-1.1971 |
| H12 |
0.8901 |
2.3329 |
-0.6763 |
|
-0.8785 |
-0.6913 |
2.3329 |
| H13 |
0.0898 |
3.2934 |
0.5720 |
|
0.5310 |
-0.2309 |
3.2934 |
| H14 |
-0.8901 |
-2.3329 |
-0.6763 |
|
-0.4306 |
1.0316 |
-2.3329 |
| H15 |
-0.0898 |
-3.2934 |
0.5720 |
|
0.5762 |
-0.0570 |
-3.2934 |
| H16 |
-1.2547 |
3.3087 |
-1.5548 |
|
-1.1891 |
1.6055 |
3.3087 |
| H17 |
-1.3497 |
1.5333 |
-1.5070 |
|
-1.1189 |
1.6855 |
1.5333 |
| H18 |
-2.1611 |
2.5009 |
-0.2604 |
|
0.2918 |
2.1571 |
2.5009 |
| H19 |
1.2547 |
-3.3087 |
-1.5548 |
|
-1.8205 |
-0.8231 |
-3.3087 |
| H20 |
1.3497 |
-1.5333 |
-1.5070 |
|
-1.7982 |
-0.9271 |
-1.5333 |
| H21 |
2.1611 |
-2.5009 |
-0.2604 |
|
-0.7958 |
-2.0260 |
-2.5009 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
| O1 |
|
1.4203 |
1.4203 |
2.3842 |
2.3842 |
2.9222 |
2.9222 |
2.0773 |
2.0766 |
2.0773 |
2.0766 |
2.6191 |
3.3262 |
2.6191 |
3.3262 |
3.9125 |
2.6079 |
3.3264 |
3.9125 |
2.6079 |
3.3264 |
| C2 |
1.4203 |
| 2.3635 |
1.5205 |
3.6822 |
2.5385 |
4.2236 |
1.1056 |
1.1046 |
2.6144 |
2.6381 |
2.1379 |
2.1385 |
3.9592 |
4.4884 |
3.4916 |
2.7946 |
2.8033 |
5.2648 |
3.8648 |
4.4144 |
| C3 |
1.4203 |
2.3635 |
| 3.6822 |
1.5205 |
4.2236 |
2.5385 |
2.6144 |
2.6381 |
1.1056 |
1.1046 |
3.9592 |
4.4884 |
2.1379 |
2.1385 |
5.2648 |
3.8648 |
4.4144 |
3.4916 |
2.7946 |
2.8033 |
| C4 |
2.3842 |
1.5205 |
3.6822 |
| 4.7592 |
1.5291 |
5.0510 |
2.1690 |
2.1727 |
4.0201 |
4.0143 |
1.0987 |
1.1001 |
4.8387 |
5.7059 |
2.1796 |
2.1698 |
2.1763 |
6.0203 |
4.3934 |
5.3423 |
| C5 |
2.3842 |
3.6822 |
1.5205 |
4.7592 |
| 5.0510 |
1.5291 |
4.0201 |
4.0143 |
2.1690 |
2.1727 |
4.8387 |
5.7059 |
1.0987 |
1.1001 |
6.0203 |
4.3934 |
5.3423 |
2.1796 |
2.1698 |
2.1763 |
| C6 |
2.9222 |
2.5385 |
4.2236 |
1.5291 |
5.0510 |
| 5.4871 |
2.7883 |
3.4966 |
4.8802 |
4.3813 |
2.1678 |
2.1712 |
4.7872 |
6.0277 |
1.0971 |
1.0948 |
1.0985 |
6.3067 |
4.7915 |
6.0410 |
| C7 |
2.9222 |
4.2236 |
2.5385 |
5.0510 |
1.5291 |
5.4871 |
| 4.8802 |
4.3813 |
2.7883 |
3.4966 |
4.7872 |
6.0277 |
2.1678 |
2.1712 |
6.3067 |
4.7915 |
6.0410 |
1.0971 |
1.0948 |
1.0985 |
| H8 |
2.0773 |
1.1056 |
2.6144 |
2.1690 |
4.0201 |
2.7883 |
4.8802 |
| 1.7813 |
2.9516 |
2.4021 |
3.0644 |
2.5032 |
4.1931 |
4.6706 |
3.7940 |
3.1401 |
2.6008 |
5.8831 |
4.6747 |
5.1173 |
| H9 |
2.0766 |
1.1046 |
2.6381 |
2.1727 |
4.0143 |
3.4966 |
4.3813 |
1.7813 |
| 2.4021 |
3.0279 |
2.4867 |
2.4543 |
4.5448 |
4.7038 |
4.3322 |
3.8149 |
3.8027 |
5.4736 |
4.1099 |
4.2923 |
| H10 |
2.0773 |
2.6144 |
1.1056 |
4.0201 |
2.1690 |
4.8802 |
2.7883 |
2.9516 |
2.4021 |
| 1.7813 |
4.1931 |
4.6706 |
3.0644 |
2.5032 |
5.8831 |
4.6747 |
5.1173 |
3.7940 |
3.1401 |
2.6008 |
| H11 |
2.0766 |
2.6381 |
1.1046 |
4.0143 |
2.1727 |
4.3813 |
3.4966 |
2.4021 |
3.0279 |
1.7813 |
| 4.5448 |
4.7038 |
2.4867 |
2.4543 |
5.4736 |
4.1099 |
4.2923 |
4.3322 |
3.8149 |
3.8027 |
| H12 |
2.6191 |
2.1379 |
3.9592 |
1.0987 |
4.8387 |
2.1678 |
4.7872 |
3.0644 |
2.4867 |
4.1931 |
4.5448 |
| 1.7667 |
4.9939 |
5.8458 |
2.5148 |
2.5192 |
3.0840 |
5.7213 |
3.9811 |
5.0154 |
| H13 |
3.3262 |
2.1385 |
4.4884 |
1.1001 |
5.7059 |
2.1712 |
6.0277 |
2.5032 |
2.4543 |
4.6706 |
4.7038 |
1.7667 |
| 5.8458 |
6.5892 |
2.5162 |
3.0810 |
2.5273 |
7.0333 |
5.4042 |
6.2093 |
| H14 |
2.6191 |
3.9592 |
2.1379 |
4.8387 |
1.0987 |
4.7872 |
2.1678 |
4.1931 |
4.5448 |
3.0644 |
2.4867 |
4.9939 |
5.8458 |
| 1.7667 |
5.7213 |
3.9811 |
5.0154 |
2.5148 |
2.5192 |
3.0840 |
| H15 |
3.3262 |
4.4884 |
2.1385 |
5.7059 |
1.1001 |
6.0277 |
2.1712 |
4.6706 |
4.7038 |
2.5032 |
2.4543 |
5.8458 |
6.5892 |
1.7667 |
| 7.0333 |
5.4042 |
6.2093 |
2.5162 |
3.0810 |
2.5273 |
| H16 |
3.9125 |
3.4916 |
5.2648 |
2.1796 |
6.0203 |
1.0971 |
6.3067 |
3.7940 |
4.3322 |
5.8831 |
5.4736 |
2.5148 |
2.5162 |
5.7213 |
7.0333 |
| 1.7787 |
1.7747 |
7.0773 |
5.4982 |
6.8625 |
| H17 |
2.6079 |
2.7946 |
3.8648 |
2.1698 |
4.3934 |
1.0948 |
4.7915 |
3.1401 |
3.8149 |
4.6747 |
4.1099 |
2.5192 |
3.0810 |
3.9811 |
5.4042 |
1.7787 |
| 1.7745 |
5.4982 |
4.0854 |
5.4913 |
| H18 |
3.3264 |
2.8033 |
4.4144 |
2.1763 |
5.3423 |
1.0985 |
6.0410 |
2.6008 |
3.8027 |
5.1173 |
4.2923 |
3.0840 |
2.5273 |
5.0154 |
6.2093 |
1.7747 |
1.7745 |
| 6.8625 |
5.4913 |
6.6105 |
| H19 |
3.9125 |
5.2648 |
3.4916 |
6.0203 |
2.1796 |
6.3067 |
1.0971 |
5.8831 |
5.4736 |
3.7940 |
4.3322 |
5.7213 |
7.0333 |
2.5148 |
2.5162 |
7.0773 |
5.4982 |
6.8625 |
| 1.7787 |
1.7747 |
| H20 |
2.6079 |
3.8648 |
2.7946 |
4.3934 |
2.1698 |
4.7915 |
1.0948 |
4.6747 |
4.1099 |
3.1401 |
3.8149 |
3.9811 |
5.4042 |
2.5192 |
3.0810 |
5.4982 |
4.0854 |
5.4913 |
1.7787 |
| 1.7745 |
| H21 |
3.3264 |
4.4144 |
2.8033 |
5.3423 |
2.1763 |
6.0410 |
1.0985 |
5.1173 |
4.2923 |
2.6008 |
3.8027 |
5.0154 |
6.2093 |
3.0840 |
2.5273 |
6.8625 |
5.4913 |
6.6105 |
1.7747 |
1.7745 |
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Maximum atom distance is 7.0773Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.283 |
|
O1 |
C3 |
C5 |
108.283 |
|
C2 |
O1 |
C3 |
112.613 |
|
C2 |
C4 |
C6 |
112.694 |
|
C3 |
C5 |
C7 |
112.694 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.027 |
|
O1 |
C2 |
H9 |
110.036 |
|
O1 |
C3 |
H10 |
110.027 |
|
O1 |
C3 |
H11 |
110.036 |
|
C2 |
C4 |
H12 |
108.342 |
|
C2 |
C4 |
H13 |
108.313 |
|
C3 |
C5 |
H14 |
108.342 |
|
C3 |
C5 |
H15 |
108.313 |
|
C4 |
C2 |
H8 |
110.368 |
|
C4 |
C2 |
H9 |
110.724 |
|
C4 |
C6 |
H16 |
111.120 |
|
C4 |
C6 |
H17 |
110.482 |
|
C4 |
C6 |
H18 |
110.776 |
|
C5 |
C3 |
H10 |
110.368 |
|
C5 |
C3 |
H11 |
110.724 |
|
C5 |
C7 |
H19 |
111.120 |
|
C5 |
C7 |
H20 |
110.482 |
|
C5 |
C7 |
H21 |
110.776 |
|
C6 |
C4 |
H12 |
110.094 |
|
C6 |
C4 |
H13 |
110.277 |
|
C7 |
C5 |
H14 |
110.094 |
|
C7 |
C5 |
H15 |
110.277 |
|
H8 |
C2 |
H9 |
107.407 |
|
H10 |
C3 |
H11 |
107.407 |
|
H12 |
C4 |
H13 |
106.927 |
|
H14 |
C5 |
H15 |
106.927 |
|
H16 |
C6 |
H17 |
108.482 |
|
H16 |
C6 |
H18 |
107.865 |
|
H17 |
C6 |
H18 |
108.006 |
|
H19 |
C7 |
H20 |
108.482 |
|
H19 |
C7 |
H21 |
107.865 |
|
H20 |
C7 |
H21 |
108.006 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.