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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

MP2/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.1158   0.1121 -0.0291 0.0000
C2 0.0243 1.2301 0.9250   0.8892 -0.2561 1.2301
C3 -0.0243 -1.2301 0.9250   0.9014 -0.2091 -1.2301
C4 0.0000 2.4164 -0.0441   -0.0427 0.0111 2.4164
C5 0.0000 -2.4164 -0.0441   -0.0427 0.0111 -2.4164
C6 -1.2837 2.4648 -0.9009   -0.5492 1.4690 2.4648
C7 1.2837 -2.4648 -0.9009   -1.1947 -1.0160 -2.4648
H8 -0.8547 1.2503 1.5953   1.7590 0.4261 1.2503
H9 0.9345 1.2430 1.5504   1.2657 -1.2943 1.2430
H10 0.8547 -1.2503 1.5953   1.3292 -1.2284 -1.2503
H11 -0.9345 -1.2430 1.5504   1.7356 0.5146 -1.2430
H12 0.8841 2.3459 -0.6950   -0.8950 -0.6809 2.3459
H13 0.1009 3.3444 0.5429   0.5001 -0.2342 3.3444
H14 -0.8841 -2.3459 -0.6950   -0.4504 1.0304 -2.3459
H15 -0.1009 -3.3444 0.5429   0.5509 -0.0388 -3.3444
H16 -1.2632 3.3201 -1.5904   -1.2217 1.6225 3.3201
H17 -1.3799 1.5421 -1.4850   -1.0903 1.7090 1.5421
H18 -2.1740 2.5636 -0.2618   0.2933 2.1700 2.5636
H19 1.2632 -3.3201 -1.5904   -1.8570 -0.8227 -3.3201
H20 1.3799 -1.5421 -1.4850   -1.7843 -0.9622 -1.5421
H21 2.1740 -2.5636 -0.2618   -0.8000 -2.0384 -2.5636
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 1.4726 1.4726 2.4217 2.4217 2.9592 2.9592 2.1173 2.1158 2.1173 2.1158 2.6348 3.3731 2.6348 3.3731 3.9408 2.6163 3.3825 3.9408 2.6163 3.3825
C2 1.4726 2.4607 1.5320 3.7732 2.5631 4.3096 1.1056 1.1044 2.7003 2.7252 2.1468 2.1499 4.0296 4.5922 3.5147 2.8067 2.8318 5.3448 3.9156 4.5191
C3 1.4726 2.4607 3.7732 1.5320 4.3096 2.5631 2.7003 2.7252 1.1056 1.1044 4.0296 4.5922 2.1468 2.1499 5.3448 3.9156 4.5191 3.5147 2.8067 2.8318
C4 2.4217 1.5320 3.7732 4.8329 1.5442 5.1194 2.1859 2.1892 4.1065 4.0997 1.1001 1.1027 4.8872 5.7916 2.1917 2.1783 2.1899 6.0741 4.4329 5.4383
C5 2.4217 3.7732 1.5320 4.8329 5.1194 1.5442 4.1065 4.0997 2.1859 2.1892 4.8872 5.7916 1.1001 1.1027 6.0741 4.4329 5.4383 2.1917 2.1783 2.1899
C6 2.9592 2.5631 4.3096 1.5442 5.1194 5.5581 2.8089 3.5245 4.9604 4.4586 2.1808 2.1853 4.8316 6.1017 1.0989 1.0962 1.1004 6.3583 4.8468 6.1359
C7 2.9592 4.3096 2.5631 5.1194 1.5442 5.5581 4.9604 4.4586 2.8089 3.5245 4.8316 6.1017 2.1808 2.1853 6.3583 4.8468 6.1359 1.0989 1.0962 1.1004
H8 2.1173 1.1056 2.7003 2.1859 4.1065 2.8089 4.9604 1.7897 3.0290 2.4950 3.0772 2.5310 4.2637 4.7736 3.8210 3.1384 2.6295 5.9602 4.7202 5.2123
H9 2.1158 1.1044 2.7252 2.1892 4.0997 3.5245 4.4586 1.7897 2.4950 3.1102 2.5021 2.4750 4.6075 4.8096 4.3600 3.8288 3.8329 5.5494 4.1436 4.3944
H10 2.1173 2.7003 1.1056 4.1065 2.1859 4.9604 2.8089 3.0290 2.4950 1.7897 4.2637 4.7736 3.0772 2.5310 5.9602 4.7202 5.2123 3.8210 3.1384 2.6295
H11 2.1158 2.7252 1.1044 4.0997 2.1892 4.4586 3.5245 2.4950 3.1102 1.7897 4.6075 4.8096 2.5021 2.4750 5.5494 4.1436 4.3944 4.3600 3.8288 3.8329
H12 2.6348 2.1468 4.0296 1.1001 4.8872 2.1808 4.8316 3.0772 2.5021 4.2637 4.6075 1.7728 5.0139 5.9061 2.5223 2.5290 3.0963 5.7488 3.9983 5.0946
H13 3.3731 2.1499 4.5922 1.1027 5.7916 2.1853 6.1017 2.5310 2.4750 4.7736 4.8096 1.7728 5.9061 6.6919 2.5323 3.0909 2.5363 7.0936 5.4431 6.3127
H14 2.6348 4.0296 2.1468 4.8872 1.1001 4.8316 2.1808 4.2637 4.6075 3.0772 2.5021 5.0139 5.9061 1.7728 5.7488 3.9983 5.0946 2.5223 2.5290 3.0963
H15 3.3731 4.5922 2.1499 5.7916 1.1027 6.1017 2.1853 4.7736 4.8096 2.5310 2.4750 5.9061 6.6919 1.7728 7.0936 5.4431 6.3127 2.5323 3.0909 2.5363
H16 3.9408 3.5147 5.3448 2.1917 6.0741 1.0989 6.3583 3.8210 4.3600 5.9602 5.5494 2.5223 2.5323 5.7488 7.0936 1.7849 1.7797 7.1046 5.5352 6.9425
H17 2.6163 2.8067 3.9156 2.1783 4.4329 1.0962 4.8468 3.1384 3.8288 4.7202 4.1436 2.5290 3.0909 3.9983 5.4431 1.7849 1.7806 5.5352 4.1388 5.5664
H18 3.3825 2.8318 4.5191 2.1899 5.4383 1.1004 6.1359 2.6295 3.8329 5.2123 4.3944 3.0963 2.5363 5.0946 6.3127 1.7797 1.7806 6.9425 5.5664 6.7227
H19 3.9408 5.3448 3.5147 6.0741 2.1917 6.3583 1.0989 5.9602 5.5494 3.8210 4.3600 5.7488 7.0936 2.5223 2.5323 7.1046 5.5352 6.9425 1.7849 1.7797
H20 2.6163 3.9156 2.8067 4.4329 2.1783 4.8468 1.0962 4.7202 4.1436 3.1384 3.8288 3.9983 5.4431 2.5290 3.0909 5.5352 4.1388 5.5664 1.7849 1.7806
H21 3.3825 4.5191 2.8318 5.4383 2.1899 6.1359 1.1004 5.2123 4.3944 2.6295 3.8329 5.0946 6.3127 3.0963 2.5363 6.9425 5.5664 6.7227 1.7797 1.7806
Maximum atom distance is 7.1046Å 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 107.394 O1 C3 C5 107.394
C2 O1 C3 113.332 C2 C4 C6 112.855
C3 C5 C7 112.855
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H8 109.592 O1 C2 H9 109.542
O1 C3 H10 109.592 O1 C3 H11 109.542
C2 C4 H12 108.172 C2 C4 H13 108.268
C3 C5 H14 108.172 C3 C5 H15 108.268
C4 C2 H8 110.904 C4 C2 H9 111.236
C4 C6 H16 110.918 C4 C6 H17 110.013
C4 C6 H18 110.681 C5 C3 H10 110.904
C5 C3 H11 111.236 C5 C7 H19 110.918
C5 C7 H20 110.013 C5 C7 H21 110.681
C6 C4 H12 109.989 C6 C4 H13 110.189
C7 C5 H14 109.989 C7 C5 H15 110.189
H8 C2 H9 108.161 H10 C3 H11 108.161
H12 C4 H13 107.180 H14 C5 H15 107.180
H16 C6 H17 108.808 H16 C6 H18 108.039
H17 C6 H18 108.306 H19 C7 H20 108.808
H19 C7 H21 108.039 H20 C7 H21 108.306

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