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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

TPSSh/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 0.1327   0.1285 -0.0333 -0.0000
C2 0.0176 1.1835 0.9064   0.8730 -0.2446 1.1835
C3 -0.0176 -1.1835 0.9064   0.8818 -0.2105 -1.1835
C4 0.0000 2.3828 -0.0369   -0.0357 0.0093 2.3828
C5 0.0000 -2.3828 -0.0369   -0.0357 0.0093 -2.3828
C6 -1.2648 2.4478 -0.9007   -0.5544 1.4504 2.4478
C7 1.2648 -2.4478 -0.9007   -1.1894 -0.9982 -2.4478
H8 -0.8605 1.2155 1.5773   1.7428 0.4370 1.2155
H9 0.9177 1.2131 1.5460   1.2661 -1.2764 1.2131
H10 0.8605 -1.2155 1.5773   1.3108 -1.2288 -1.2155
H11 -0.9177 -1.2131 1.5460   1.7268 0.5002 -1.2131
H12 0.8884 2.3310 -0.6787   -0.8800 -0.6896 2.3310
H13 0.0936 3.2942 0.5681   0.5265 -0.2332 3.2942
H14 -0.8884 -2.3310 -0.6787   -0.4340 1.0303 -2.3310
H15 -0.0936 -3.2942 0.5681   0.5735 -0.0520 -3.2942
H16 -1.2407 3.3164 -1.5685   -1.2069 1.5947 3.3164
H17 -1.3593 1.5455 -1.5123   -1.1227 1.6954 1.5455
H18 -2.1629 2.5287 -0.2757   0.2760 2.1629 2.5287
H19 1.2407 -3.3164 -1.5685   -1.8298 -0.8072 -3.3164
H20 1.3593 -1.5455 -1.5123   -1.8051 -0.9361 -1.5455
H21 2.1629 -2.5287 -0.2757   -0.8098 -2.0244 -2.5287
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 1.4140 1.4140 2.3889 2.3889 2.9427 2.9427 2.0748 2.0763 2.0748 2.0763 2.6232 3.3242 2.6232 3.3242 3.9284 2.6348 3.3525 3.9284 2.6348 3.3525
C2 1.4140 2.3672 1.5260 3.6890 2.5512 4.2435 1.1055 1.1045 2.6298 2.6509 2.1419 2.1390 3.9604 4.4918 3.5012 2.8066 2.8217 5.2792 3.8856 4.4475
C3 1.4140 2.3672 3.6890 1.5260 4.2435 2.5512 2.6298 2.6509 1.1055 1.1045 3.9604 4.4918 2.1419 2.1390 5.2792 3.8856 4.4475 3.5012 2.8066 2.8217
C4 2.3889 1.5260 3.6890 4.7657 1.5330 5.0676 2.1699 2.1716 4.0366 4.0346 1.0972 1.0979 4.8395 5.7099 2.1810 2.1739 2.1809 6.0305 4.4109 5.3720
C5 2.3889 3.6890 1.5260 4.7657 5.0676 1.5330 4.0366 4.0346 2.1699 2.1716 4.8395 5.7099 1.0972 1.0979 6.0305 4.4109 5.3720 2.1810 2.1739 2.1809
C6 2.9427 2.5512 4.2435 1.5330 5.0676 5.5105 2.7969 3.5034 4.9069 4.4169 2.1677 2.1724 4.7987 6.0415 1.0959 1.0942 1.0972 6.3206 4.8173 6.0750
C7 2.9427 4.2435 2.5512 5.0676 1.5330 5.5105 4.9069 4.4169 2.7969 3.5034 4.7987 6.0415 2.1677 2.1724 6.3206 4.8173 6.0750 1.0959 1.0942 1.0972
H8 2.0748 1.1055 2.6298 2.1699 4.0366 2.7969 4.9069 1.7784 2.9785 2.4295 3.0647 2.4999 4.2033 4.6845 3.8019 3.1470 2.6181 5.9033 4.7007 5.1569
H9 2.0763 1.1045 2.6509 2.1716 4.0346 3.5034 4.4169 1.7784 2.4295 3.0422 2.4899 2.4425 4.5576 4.7217 4.3339 3.8273 3.8130 5.5065 4.1422 4.3440
H10 2.0748 2.6298 1.1055 4.0366 2.1699 4.9069 2.7969 2.9785 2.4295 1.7784 4.2033 4.6845 3.0647 2.4999 5.9033 4.7007 5.1569 3.8019 3.1470 2.6181
H11 2.0763 2.6509 1.1045 4.0346 2.1716 4.4169 3.5034 2.4295 3.0422 1.7784 4.5576 4.7217 2.4899 2.4425 5.5065 4.1422 4.3440 4.3339 3.8273 3.8130
H12 2.6232 2.1419 3.9604 1.0972 4.8395 2.1677 4.7987 3.0647 2.4899 4.2033 4.5576 1.7647 4.9890 5.8448 2.5092 2.5227 3.0841 5.7279 3.9929 5.0402
H13 3.3242 2.1390 4.4918 1.0979 5.7099 2.1724 6.0415 2.4999 2.4425 4.6845 4.7217 1.7647 5.8448 6.5911 2.5192 3.0818 2.5278 7.0414 5.4178 6.2370
H14 2.6232 3.9604 2.1419 4.8395 1.0972 4.7987 2.1677 4.2033 4.5576 3.0647 2.4899 4.9890 5.8448 1.7647 5.7279 3.9929 5.0402 2.5092 2.5227 3.0841
H15 3.3242 4.4918 2.1390 5.7099 1.0979 6.0415 2.1724 4.6845 4.7217 2.4999 2.4425 5.8448 6.5911 1.7647 7.0414 5.4178 6.2370 2.5192 3.0818 2.5278
H16 3.9284 3.5012 5.2792 2.1810 6.0305 1.0959 6.3206 3.8019 4.3339 5.9033 5.5065 2.5092 2.5192 5.7279 7.0414 1.7758 1.7726 7.0817 5.5137 6.8863
H17 2.6348 2.8066 3.8856 2.1739 4.4109 1.0942 4.8173 3.1470 3.8273 4.7007 4.1422 2.5227 3.0818 3.9929 5.4178 1.7758 1.7725 5.5137 4.1164 5.5258
H18 3.3525 2.8217 4.4475 2.1809 5.3720 1.0972 6.0750 2.6181 3.8130 5.1569 4.3440 3.0841 2.5278 5.0402 6.2370 1.7726 1.7725 6.8863 5.5258 6.6551
H19 3.9284 5.2792 3.5012 6.0305 2.1810 6.3206 1.0959 5.9033 5.5065 3.8019 4.3339 5.7279 7.0414 2.5092 2.5192 7.0817 5.5137 6.8863 1.7758 1.7726
H20 2.6348 3.8856 2.8066 4.4109 2.1739 4.8173 1.0942 4.7007 4.1422 3.1470 3.8273 3.9929 5.4178 2.5227 3.0818 5.5137 4.1164 5.5258 1.7758 1.7725
H21 3.3525 4.4475 2.8217 5.3720 2.1809 6.0750 1.0972 5.1569 4.3440 2.6181 3.8130 5.0402 6.2370 3.0841 2.5278 6.8863 5.5258 6.6551 1.7726 1.7725
Maximum atom distance is 7.0817Å 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 108.629 O1 C3 C5 108.629
C2 O1 C3 113.656 C2 C4 C6 113.027
C3 C5 C7 113.027
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 110.270 O1 C2 H9 110.452
O1 C3 H10 110.270 O1 C3 H11 110.452
C2 C4 H12 108.367 C2 C4 H13 108.108
C3 C5 H14 108.367 C3 C5 H15 108.108
C4 C2 H8 110.071 C4 C2 H9 110.256
C4 C6 H16 111.029 C4 C6 H17 110.564
C4 C6 H18 110.945 C5 C3 H10 110.071
C5 C3 H11 110.256 C5 C7 H19 111.029
C5 C7 H20 110.564 C5 C7 H21 110.945
C6 C4 H12 109.901 C6 C4 H13 110.223
C7 C5 H14 109.901 C7 C5 H15 110.223
H8 C2 H9 107.162 H10 C3 H11 107.162
H12 C4 H13 107.011 H14 C5 H15 107.011
H16 C6 H17 108.354 H16 C6 H18 107.858
H17 C6 H18 107.973 H19 C7 H20 108.354
H19 C7 H21 107.858 H20 C7 H21 107.973

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.