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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.
picture of di-n-propyl ether
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.