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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
B1B95/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1154 |
|
0.1118 |
-0.0287 |
0.0000 |
| C2 |
0.0291 |
1.1720 |
0.8904 |
|
0.8553 |
-0.2493 |
1.1720 |
| C3 |
-0.0291 |
-1.1720 |
0.8904 |
|
0.8698 |
-0.1929 |
-1.1720 |
| C4 |
0.0000 |
2.3688 |
-0.0346 |
|
-0.0335 |
0.0086 |
2.3688 |
| C5 |
0.0000 |
-2.3688 |
-0.0346 |
|
-0.0335 |
0.0086 |
-2.3688 |
| C6 |
-1.2593 |
2.4267 |
-0.8820 |
|
-0.5417 |
1.4388 |
2.4267 |
| C7 |
1.2593 |
-2.4267 |
-0.8820 |
|
-1.1671 |
-1.0008 |
-2.4267 |
| H8 |
-0.8416 |
1.1951 |
1.5763 |
|
1.7359 |
0.4238 |
1.1951 |
| H9 |
0.9377 |
1.1892 |
1.5224 |
|
1.2419 |
-1.2863 |
1.1892 |
| H10 |
0.8416 |
-1.1951 |
1.5763 |
|
1.3179 |
-1.2066 |
-1.1951 |
| H11 |
-0.9377 |
-1.1892 |
1.5224 |
|
1.7076 |
0.5303 |
-1.1892 |
| H12 |
0.8888 |
2.3258 |
-0.6820 |
|
-0.8813 |
-0.6916 |
2.3258 |
| H13 |
0.0992 |
3.2789 |
0.5759 |
|
0.5332 |
-0.2391 |
3.2789 |
| H14 |
-0.8888 |
-2.3258 |
-0.6820 |
|
-0.4399 |
1.0303 |
-2.3258 |
| H15 |
-0.0992 |
-3.2789 |
0.5759 |
|
0.5825 |
-0.0469 |
-3.2789 |
| H16 |
-1.2353 |
3.2717 |
-1.5823 |
|
-1.2260 |
1.5895 |
3.2717 |
| H17 |
-1.3696 |
1.5012 |
-1.4604 |
|
-1.0746 |
1.6893 |
1.5012 |
| H18 |
-2.1556 |
2.5369 |
-0.2544 |
|
0.2889 |
2.1513 |
2.5369 |
| H19 |
1.2353 |
-3.2717 |
-1.5823 |
|
-1.8395 |
-0.8037 |
-3.2717 |
| H20 |
1.3696 |
-1.5012 |
-1.4604 |
|
-1.7548 |
-0.9640 |
-1.5012 |
| H21 |
2.1556 |
-2.5369 |
-0.2544 |
|
-0.7817 |
-2.0249 |
-2.5369 |
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 |
|
1.4054 |
1.4054 |
2.3736 |
2.3736 |
2.9102 |
2.9102 |
2.0665 |
2.0671 |
2.0665 |
2.0671 |
2.6144 |
3.3125 |
2.6144 |
3.3125 |
3.8874 |
2.5715 |
3.3495 |
3.8874 |
2.5715 |
3.3495 |
| C2 |
1.4054 |
| 2.3448 |
1.5129 |
3.6598 |
2.5250 |
4.1959 |
1.1086 |
1.1069 |
2.5949 |
2.6286 |
2.1313 |
2.1313 |
3.9433 |
4.4639 |
3.4816 |
2.7552 |
2.8189 |
5.2265 |
3.8039 |
4.4259 |
| C3 |
1.4054 |
2.3448 |
| 3.6598 |
1.5129 |
4.1959 |
2.5250 |
2.5949 |
2.6286 |
1.1086 |
1.1069 |
3.9433 |
4.4639 |
2.1313 |
2.1313 |
5.2265 |
3.8039 |
4.4259 |
3.4816 |
2.7552 |
2.8189 |
| C4 |
2.3736 |
1.5129 |
3.6598 |
| 4.7377 |
1.5190 |
5.0300 |
2.1635 |
2.1668 |
4.0006 |
3.9954 |
1.1004 |
1.1003 |
4.8217 |
5.6815 |
2.1764 |
2.1591 |
2.1733 |
5.9781 |
4.3458 |
5.3629 |
| C5 |
2.3736 |
3.6598 |
1.5129 |
4.7377 |
| 5.0300 |
1.5190 |
4.0006 |
3.9954 |
2.1635 |
2.1668 |
4.8217 |
5.6815 |
1.1004 |
1.1003 |
5.9781 |
4.3458 |
5.3629 |
2.1764 |
2.1591 |
2.1733 |
| C6 |
2.9102 |
2.5250 |
4.1959 |
1.5190 |
5.0300 |
| 5.4679 |
2.7811 |
3.4841 |
4.8553 |
4.3542 |
2.1597 |
2.1673 |
4.7711 |
6.0021 |
1.0977 |
1.0969 |
1.0998 |
6.2598 |
4.7617 |
6.0574 |
| C7 |
2.9102 |
4.1959 |
2.5250 |
5.0300 |
1.5190 |
5.4679 |
| 4.8553 |
4.3542 |
2.7811 |
3.4841 |
4.7711 |
6.0021 |
2.1597 |
2.1673 |
6.2598 |
4.7617 |
6.0574 |
1.0977 |
1.0969 |
1.0998 |
| H8 |
2.0665 |
1.1086 |
2.5949 |
2.1635 |
4.0006 |
2.7811 |
4.8553 |
| 1.7801 |
2.9233 |
2.3868 |
3.0614 |
2.4956 |
4.1831 |
4.6441 |
3.8005 |
3.0974 |
2.6227 |
5.8517 |
4.6239 |
5.1246 |
| H9 |
2.0671 |
1.1069 |
2.6286 |
2.1668 |
3.9954 |
3.4841 |
4.3542 |
1.7801 |
| 2.3868 |
3.0288 |
2.4807 |
2.4425 |
4.5332 |
4.6834 |
4.3241 |
3.7839 |
3.8134 |
5.4431 |
4.0400 |
4.3039 |
| H10 |
2.0665 |
2.5949 |
1.1086 |
4.0006 |
2.1635 |
4.8553 |
2.7811 |
2.9233 |
2.3868 |
| 1.7801 |
4.1831 |
4.6441 |
3.0614 |
2.4956 |
5.8517 |
4.6239 |
5.1246 |
3.8005 |
3.0974 |
2.6227 |
| H11 |
2.0671 |
2.6286 |
1.1069 |
3.9954 |
2.1668 |
4.3542 |
3.4841 |
2.3868 |
3.0288 |
1.7801 |
| 4.5332 |
4.6834 |
2.4807 |
2.4425 |
5.4431 |
4.0400 |
4.3039 |
4.3241 |
3.7839 |
3.8134 |
| H12 |
2.6144 |
2.1313 |
3.9433 |
1.1004 |
4.8217 |
2.1597 |
4.7711 |
3.0614 |
2.4807 |
4.1831 |
4.5332 |
| 1.7647 |
4.9796 |
5.8284 |
2.4934 |
2.5271 |
3.0816 |
5.6800 |
3.9348 |
5.0431 |
| H13 |
3.3125 |
2.1313 |
4.4639 |
1.1003 |
5.6815 |
2.1673 |
6.0021 |
2.4956 |
2.4425 |
4.6441 |
4.6834 |
1.7647 |
| 5.8284 |
6.5607 |
2.5375 |
3.0764 |
2.5148 |
6.9899 |
5.3488 |
6.2242 |
| H14 |
2.6144 |
3.9433 |
2.1313 |
4.8217 |
1.1004 |
4.7711 |
2.1597 |
4.1831 |
4.5332 |
3.0614 |
2.4807 |
4.9796 |
5.8284 |
| 1.7647 |
5.6800 |
3.9348 |
5.0431 |
2.4934 |
2.5271 |
3.0816 |
| H15 |
3.3125 |
4.4639 |
2.1313 |
5.6815 |
1.1003 |
6.0021 |
2.1673 |
4.6441 |
4.6834 |
2.4956 |
2.4425 |
5.8284 |
6.5607 |
1.7647 |
| 6.9899 |
5.3488 |
6.2242 |
2.5375 |
3.0764 |
2.5148 |
| H16 |
3.8874 |
3.4816 |
5.2265 |
2.1764 |
5.9781 |
1.0977 |
6.2598 |
3.8005 |
4.3241 |
5.8517 |
5.4431 |
2.4934 |
2.5375 |
5.6800 |
6.9899 |
| 1.7798 |
1.7749 |
6.9943 |
5.4388 |
6.8557 |
| H17 |
2.5715 |
2.7552 |
3.8039 |
2.1591 |
4.3458 |
1.0969 |
4.7617 |
3.0974 |
3.7839 |
4.6239 |
4.0400 |
2.5271 |
3.0764 |
3.9348 |
5.3488 |
1.7798 |
| 1.7734 |
5.4388 |
4.0642 |
5.4943 |
| H18 |
3.3495 |
2.8189 |
4.4259 |
2.1733 |
5.3629 |
1.0998 |
6.0574 |
2.6227 |
3.8134 |
5.1246 |
4.3039 |
3.0816 |
2.5148 |
5.0431 |
6.2242 |
1.7749 |
1.7734 |
| 6.8557 |
5.4943 |
6.6580 |
| H19 |
3.8874 |
5.2265 |
3.4816 |
5.9781 |
2.1764 |
6.2598 |
1.0977 |
5.8517 |
5.4431 |
3.8005 |
4.3241 |
5.6800 |
6.9899 |
2.4934 |
2.5375 |
6.9943 |
5.4388 |
6.8557 |
| 1.7798 |
1.7749 |
| H20 |
2.5715 |
3.8039 |
2.7552 |
4.3458 |
2.1591 |
4.7617 |
1.0969 |
4.6239 |
4.0400 |
3.0974 |
3.7839 |
3.9348 |
5.3488 |
2.5271 |
3.0764 |
5.4388 |
4.0642 |
5.4943 |
1.7798 |
| 1.7734 |
| H21 |
3.3495 |
4.4259 |
2.8189 |
5.3629 |
2.1733 |
6.0574 |
1.0998 |
5.1246 |
4.3039 |
2.6227 |
3.8134 |
5.0431 |
6.2242 |
3.0816 |
2.5148 |
6.8557 |
5.4943 |
6.6580 |
1.7749 |
1.7734 |
|
Maximum atom distance is 6.9943Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.794 |
|
O1 |
C3 |
C5 |
108.794 |
|
C2 |
O1 |
C3 |
113.069 |
|
C2 |
C4 |
C6 |
112.781 |
|
C3 |
C5 |
C7 |
112.781 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.011 |
|
O1 |
C2 |
H9 |
110.169 |
|
O1 |
C3 |
H10 |
110.011 |
|
O1 |
C3 |
H11 |
110.169 |
|
C2 |
C4 |
H12 |
108.252 |
|
C2 |
C4 |
H13 |
108.260 |
|
C3 |
C5 |
H14 |
108.252 |
|
C3 |
C5 |
H15 |
108.260 |
|
C4 |
C2 |
H8 |
110.285 |
|
C4 |
C2 |
H9 |
110.650 |
|
C4 |
C6 |
H16 |
111.540 |
|
C4 |
C6 |
H17 |
110.208 |
|
C4 |
C6 |
H18 |
111.167 |
|
C5 |
C3 |
H10 |
110.285 |
|
C5 |
C3 |
H11 |
110.650 |
|
C5 |
C7 |
H19 |
111.540 |
|
C5 |
C7 |
H20 |
110.208 |
|
C5 |
C7 |
H21 |
111.167 |
|
C6 |
C4 |
H12 |
110.049 |
|
C6 |
C4 |
H13 |
110.659 |
|
C7 |
C5 |
H14 |
110.049 |
|
C7 |
C5 |
H15 |
110.659 |
|
H8 |
C2 |
H9 |
106.924 |
|
H10 |
C3 |
H11 |
106.924 |
|
H12 |
C4 |
H13 |
106.615 |
|
H14 |
C5 |
H15 |
106.615 |
|
H16 |
C6 |
H17 |
108.379 |
|
H16 |
C6 |
H18 |
107.743 |
|
H17 |
C6 |
H18 |
107.665 |
|
H19 |
C7 |
H20 |
108.379 |
|
H19 |
C7 |
H21 |
107.743 |
|
H20 |
C7 |
H21 |
107.665 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.