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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
PBE1PBE/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 |
0.1182 |
|
0.1143 |
-0.0302 |
0.0000 |
| C2 |
0.0385 |
1.2096 |
0.9021 |
|
0.8624 |
-0.2674 |
1.2096 |
| C3 |
-0.0385 |
-1.2096 |
0.9021 |
|
0.8821 |
-0.1930 |
-1.2096 |
| C4 |
0.0000 |
2.3881 |
-0.0543 |
|
-0.0525 |
0.0139 |
2.3881 |
| C5 |
0.0000 |
-2.3881 |
-0.0543 |
|
-0.0525 |
0.0139 |
-2.3881 |
| C6 |
-1.2888 |
2.4422 |
-0.8720 |
|
-0.5143 |
1.4687 |
2.4422 |
| C7 |
1.2888 |
-2.4422 |
-0.8720 |
|
-1.1720 |
-1.0236 |
-2.4422 |
| H8 |
-0.8255 |
1.2388 |
1.5876 |
|
1.7457 |
0.3931 |
1.2388 |
| H9 |
0.9540 |
1.2280 |
1.5151 |
|
1.2215 |
-1.3090 |
1.2280 |
| H10 |
0.8255 |
-1.2388 |
1.5876 |
|
1.3243 |
-1.2033 |
-1.2388 |
| H11 |
-0.9540 |
-1.2280 |
1.5151 |
|
1.7083 |
0.5357 |
-1.2280 |
| H12 |
0.8661 |
2.3149 |
-0.7240 |
|
-0.9210 |
-0.6527 |
2.3149 |
| H13 |
0.1235 |
3.3112 |
0.5283 |
|
0.4793 |
-0.2542 |
3.3112 |
| H14 |
-0.8661 |
-2.3149 |
-0.7240 |
|
-0.4790 |
1.0222 |
-2.3149 |
| H15 |
-0.1235 |
-3.3112 |
0.5283 |
|
0.5423 |
-0.0154 |
-3.3112 |
| H16 |
-1.2751 |
3.2768 |
-1.5810 |
|
-1.2033 |
1.6363 |
3.2768 |
| H17 |
-1.4165 |
1.5120 |
-1.4326 |
|
-1.0237 |
1.7352 |
1.5120 |
| H18 |
-2.1628 |
2.5680 |
-0.2210 |
|
0.3382 |
2.1476 |
2.5680 |
| H19 |
1.2751 |
-3.2768 |
-1.5810 |
|
-1.8540 |
-0.8294 |
-3.2768 |
| H20 |
1.4165 |
-1.5120 |
-1.4326 |
|
-1.7466 |
-1.0041 |
-1.5120 |
| H21 |
2.1628 |
-2.5680 |
-0.2210 |
|
-0.7656 |
-2.0348 |
-2.5680 |
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 |
|
1.4419 |
1.4419 |
2.3944 |
2.3944 |
2.9336 |
2.9336 |
2.0917 |
2.0903 |
2.0917 |
2.0903 |
2.6111 |
3.3388 |
2.6111 |
3.3388 |
3.9052 |
2.5880 |
3.3746 |
3.9052 |
2.5880 |
3.3746 |
| C2 |
1.4419 |
| 2.4203 |
1.5183 |
3.7228 |
2.5355 |
4.2481 |
1.1033 |
1.1019 |
2.6615 |
2.7023 |
2.1333 |
2.1363 |
3.9855 |
4.5391 |
3.4878 |
2.7675 |
2.8200 |
5.2747 |
3.8415 |
4.4771 |
| C3 |
1.4419 |
2.4203 |
| 3.7228 |
1.5183 |
4.2481 |
2.5355 |
2.6615 |
2.7023 |
1.1033 |
1.1019 |
3.9855 |
4.5391 |
2.1333 |
2.1363 |
5.2747 |
3.8415 |
4.4771 |
3.4878 |
2.7675 |
2.8200 |
| C4 |
2.3944 |
1.5183 |
3.7228 |
| 4.7763 |
1.5273 |
5.0658 |
2.1675 |
2.1723 |
4.0659 |
4.0558 |
1.0973 |
1.0985 |
4.8287 |
5.7303 |
2.1786 |
2.1619 |
2.1767 |
6.0040 |
4.3723 |
5.4101 |
| C5 |
2.3944 |
3.7228 |
1.5183 |
4.7763 |
| 5.0658 |
1.5273 |
4.0659 |
4.0558 |
2.1675 |
2.1723 |
4.8287 |
5.7303 |
1.0973 |
1.0985 |
6.0040 |
4.3723 |
5.4101 |
2.1786 |
2.1619 |
2.1767 |
| C6 |
2.9336 |
2.5355 |
4.2481 |
1.5273 |
5.0658 |
| 5.5229 |
2.7771 |
3.4932 |
4.9061 |
4.3910 |
2.1638 |
2.1704 |
4.7781 |
6.0349 |
1.0951 |
1.0935 |
1.0970 |
6.3074 |
4.8238 |
6.1189 |
| C7 |
2.9336 |
4.2481 |
2.5355 |
5.0658 |
1.5273 |
5.5229 |
| 4.9061 |
4.3910 |
2.7771 |
3.4932 |
4.7781 |
6.0349 |
2.1638 |
2.1704 |
6.3074 |
4.8238 |
6.1189 |
1.0951 |
1.0935 |
1.0970 |
| H8 |
2.0917 |
1.1033 |
2.6615 |
2.1675 |
4.0659 |
2.7771 |
4.9061 |
| 1.7810 |
2.9773 |
2.4712 |
3.0599 |
2.5135 |
4.2395 |
4.7241 |
3.7941 |
3.0895 |
2.6127 |
5.9028 |
4.6599 |
5.1666 |
| H9 |
2.0903 |
1.1019 |
2.7023 |
2.1723 |
4.0558 |
3.4932 |
4.3910 |
1.7810 |
| 2.4712 |
3.1100 |
2.4904 |
2.4501 |
4.5692 |
4.7685 |
4.3303 |
3.7932 |
3.8111 |
5.4755 |
4.0510 |
4.3457 |
| H10 |
2.0917 |
2.6615 |
1.1033 |
4.0659 |
2.1675 |
4.9061 |
2.7771 |
2.9773 |
2.4712 |
| 1.7810 |
4.2395 |
4.7241 |
3.0599 |
2.5135 |
5.9028 |
4.6599 |
5.1666 |
3.7941 |
3.0895 |
2.6127 |
| H11 |
2.0903 |
2.7023 |
1.1019 |
4.0558 |
2.1723 |
4.3910 |
3.4932 |
2.4712 |
3.1100 |
1.7810 |
| 4.5692 |
4.7685 |
2.4904 |
2.4501 |
5.4755 |
4.0510 |
4.3457 |
4.3303 |
3.7932 |
3.8111 |
| H12 |
2.6111 |
2.1333 |
3.9855 |
1.0973 |
4.8287 |
2.1638 |
4.7781 |
3.0599 |
2.4904 |
4.2395 |
4.5692 |
| 1.7642 |
4.9432 |
5.8481 |
2.4989 |
2.5213 |
3.0808 |
5.6717 |
3.9307 |
5.0771 |
| H13 |
3.3388 |
2.1363 |
4.5391 |
1.0985 |
5.7303 |
2.1704 |
6.0349 |
2.5135 |
2.4501 |
4.7241 |
4.7685 |
1.7642 |
| 5.8481 |
6.6270 |
2.5310 |
3.0747 |
2.5181 |
7.0126 |
5.3647 |
6.2678 |
| H14 |
2.6111 |
3.9855 |
2.1333 |
4.8287 |
1.0973 |
4.7781 |
2.1638 |
4.2395 |
4.5692 |
3.0599 |
2.4904 |
4.9432 |
5.8481 |
| 1.7642 |
5.6717 |
3.9307 |
5.0771 |
2.4989 |
2.5213 |
3.0808 |
| H15 |
3.3388 |
4.5391 |
2.1363 |
5.7303 |
1.0985 |
6.0349 |
2.1704 |
4.7241 |
4.7685 |
2.5135 |
2.4501 |
5.8481 |
6.6270 |
1.7642 |
| 7.0126 |
5.3647 |
6.2678 |
2.5310 |
3.0747 |
2.5181 |
| H16 |
3.9052 |
3.4878 |
5.2747 |
2.1786 |
6.0040 |
1.0951 |
6.3074 |
3.7941 |
4.3303 |
5.9028 |
5.4755 |
2.4989 |
2.5310 |
5.6717 |
7.0126 |
| 1.7766 |
1.7720 |
7.0322 |
5.4954 |
6.9160 |
| H17 |
2.5880 |
2.7675 |
3.8415 |
2.1619 |
4.3723 |
1.0935 |
4.8238 |
3.0895 |
3.7932 |
4.6599 |
4.0510 |
2.5213 |
3.0747 |
3.9307 |
5.3647 |
1.7766 |
| 1.7720 |
5.4954 |
4.1438 |
5.5612 |
| H18 |
3.3746 |
2.8200 |
4.4771 |
2.1767 |
5.4101 |
1.0970 |
6.1189 |
2.6127 |
3.8111 |
5.1666 |
4.3457 |
3.0808 |
2.5181 |
5.0771 |
6.2678 |
1.7720 |
1.7720 |
| 6.9160 |
5.5612 |
6.7150 |
| H19 |
3.9052 |
5.2747 |
3.4878 |
6.0040 |
2.1786 |
6.3074 |
1.0951 |
5.9028 |
5.4755 |
3.7941 |
4.3303 |
5.6717 |
7.0126 |
2.4989 |
2.5310 |
7.0322 |
5.4954 |
6.9160 |
| 1.7766 |
1.7720 |
| H20 |
2.5880 |
3.8415 |
2.7675 |
4.3723 |
2.1619 |
4.8238 |
1.0935 |
4.6599 |
4.0510 |
3.0895 |
3.7932 |
3.9307 |
5.3647 |
2.5213 |
3.0747 |
5.4954 |
4.1438 |
5.5612 |
1.7766 |
| 1.7720 |
| H21 |
3.3746 |
4.4771 |
2.8200 |
5.4101 |
2.1767 |
6.1189 |
1.0970 |
5.1666 |
4.3457 |
2.6127 |
3.8111 |
5.0771 |
6.2678 |
3.0808 |
2.5181 |
6.9160 |
5.5612 |
6.7150 |
1.7720 |
1.7720 |
|
Maximum atom distance is 7.0322Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
107.940 |
|
O1 |
C3 |
C5 |
107.940 |
|
C2 |
O1 |
C3 |
114.133 |
|
C2 |
C4 |
C6 |
112.714 |
|
C3 |
C5 |
C7 |
112.714 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.823 |
|
O1 |
C2 |
H9 |
109.793 |
|
O1 |
C3 |
H10 |
109.823 |
|
O1 |
C3 |
H11 |
109.793 |
|
C2 |
C4 |
H12 |
108.217 |
|
C2 |
C4 |
H13 |
108.381 |
|
C3 |
C5 |
H14 |
108.217 |
|
C3 |
C5 |
H15 |
108.381 |
|
C4 |
C2 |
H8 |
110.546 |
|
C4 |
C2 |
H9 |
111.006 |
|
C4 |
C6 |
H16 |
111.283 |
|
C4 |
C6 |
H17 |
110.052 |
|
C4 |
C6 |
H18 |
111.017 |
|
C5 |
C3 |
H10 |
110.546 |
|
C5 |
C3 |
H11 |
111.006 |
|
C5 |
C7 |
H19 |
111.283 |
|
C5 |
C7 |
H20 |
110.052 |
|
C5 |
C7 |
H21 |
111.017 |
|
C6 |
C4 |
H12 |
109.981 |
|
C6 |
C4 |
H13 |
110.430 |
|
C7 |
C5 |
H14 |
109.981 |
|
C7 |
C5 |
H15 |
110.430 |
|
H8 |
C2 |
H9 |
107.734 |
|
H10 |
C3 |
H11 |
107.734 |
|
H12 |
C4 |
H13 |
106.921 |
|
H14 |
C5 |
H15 |
106.921 |
|
H16 |
C6 |
H17 |
108.534 |
|
H16 |
C6 |
H18 |
107.864 |
|
H17 |
C6 |
H18 |
107.982 |
|
H19 |
C7 |
H20 |
108.534 |
|
H19 |
C7 |
H21 |
107.864 |
|
H20 |
C7 |
H21 |
107.982 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.