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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
B3LYP/CEP-121G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1123 |
|
0.1087 |
-0.0284 |
0.0000 |
| C2 |
0.0211 |
1.2296 |
0.9109 |
|
0.8760 |
-0.2508 |
1.2296 |
| C3 |
-0.0211 |
-1.2296 |
0.9109 |
|
0.8867 |
-0.2099 |
-1.2296 |
| C4 |
0.0000 |
2.4324 |
-0.0508 |
|
-0.0492 |
0.0128 |
2.4324 |
| C5 |
0.0000 |
-2.4324 |
-0.0508 |
|
-0.0492 |
0.0128 |
-2.4324 |
| C6 |
-1.3048 |
2.5286 |
-0.8808 |
|
-0.5223 |
1.4851 |
2.5286 |
| C7 |
1.3048 |
-2.5286 |
-0.8808 |
|
-1.1821 |
-1.0397 |
-2.5286 |
| H8 |
-0.8585 |
1.2499 |
1.5813 |
|
1.7470 |
0.4308 |
1.2499 |
| H9 |
0.9320 |
1.2447 |
1.5363 |
|
1.2507 |
-1.2901 |
1.2447 |
| H10 |
0.8585 |
-1.2499 |
1.5813 |
|
1.3129 |
-1.2304 |
-1.2499 |
| H11 |
-0.9320 |
-1.2447 |
1.5363 |
|
1.7220 |
0.5133 |
-1.2447 |
| H12 |
0.8667 |
2.3527 |
-0.7225 |
|
-0.9181 |
-0.6559 |
2.3527 |
| H13 |
0.1379 |
3.3484 |
0.5454 |
|
0.4928 |
-0.2713 |
3.3484 |
| H14 |
-0.8667 |
-2.3527 |
-0.7225 |
|
-0.4799 |
1.0212 |
-2.3527 |
| H15 |
-0.1379 |
-3.3484 |
0.5454 |
|
0.5625 |
-0.0044 |
-3.3484 |
| H16 |
-1.2696 |
3.3830 |
-1.5704 |
|
-1.1984 |
1.6254 |
3.3830 |
| H17 |
-1.4528 |
1.6153 |
-1.4679 |
|
-1.0529 |
1.7767 |
1.6153 |
| H18 |
-2.1802 |
2.6590 |
-0.2273 |
|
0.3313 |
2.1668 |
2.6590 |
| H19 |
1.2696 |
-3.3830 |
-1.5704 |
|
-1.8404 |
-0.8313 |
-3.3830 |
| H20 |
1.4528 |
-1.6153 |
-1.4679 |
|
-1.7875 |
-1.0344 |
-1.6153 |
| H21 |
2.1802 |
-2.6590 |
-0.2273 |
|
-0.7711 |
-2.0519 |
-2.6590 |
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 |
|
1.4663 |
1.4663 |
2.4379 |
2.4379 |
3.0137 |
3.0137 |
2.1112 |
2.1085 |
2.1112 |
2.1085 |
2.6426 |
3.3791 |
2.6426 |
3.3791 |
3.9860 |
2.6864 |
3.4553 |
3.9860 |
2.6864 |
3.4553 |
| C2 |
1.4663 |
| 2.4596 |
1.5402 |
3.7863 |
2.5799 |
4.3569 |
1.1061 |
1.1050 |
2.7016 |
2.7243 |
2.1551 |
2.1532 |
4.0360 |
4.5953 |
3.5299 |
2.8249 |
2.8609 |
5.3844 |
3.9752 |
4.5912 |
| C3 |
1.4663 |
2.4596 |
| 3.7863 |
1.5402 |
4.3569 |
2.5799 |
2.7016 |
2.7243 |
1.1061 |
1.1050 |
4.0360 |
4.5953 |
2.1551 |
2.1532 |
5.3844 |
3.9752 |
4.5912 |
3.5299 |
2.8249 |
2.8609 |
| C4 |
2.4379 |
1.5402 |
3.7863 |
| 4.8649 |
1.5494 |
5.1965 |
2.1908 |
2.1905 |
4.1183 |
4.1121 |
1.0994 |
1.1015 |
4.9092 |
5.8131 |
2.1965 |
2.1878 |
2.1990 |
6.1433 |
4.5280 |
5.5414 |
| C5 |
2.4379 |
3.7863 |
1.5402 |
4.8649 |
| 5.1965 |
1.5494 |
4.1183 |
4.1121 |
2.1908 |
2.1905 |
4.9092 |
5.8131 |
1.0994 |
1.1015 |
6.1433 |
4.5280 |
5.5414 |
2.1965 |
2.1878 |
2.1990 |
| C6 |
3.0137 |
2.5799 |
4.3569 |
1.5494 |
5.1965 |
| 5.6908 |
2.8101 |
3.5347 |
5.0019 |
4.4966 |
2.1843 |
2.1881 |
4.9035 |
6.1591 |
1.0985 |
1.0957 |
1.1002 |
6.4845 |
5.0120 |
6.2836 |
| C7 |
3.0137 |
4.3569 |
2.5799 |
5.1965 |
1.5494 |
5.6908 |
| 5.0019 |
4.4966 |
2.8101 |
3.5347 |
4.9035 |
6.1591 |
2.1843 |
2.1881 |
6.4845 |
5.0120 |
6.2836 |
1.0985 |
1.0957 |
1.1002 |
| H8 |
2.1112 |
1.1061 |
2.7016 |
2.1908 |
4.1183 |
2.8101 |
5.0019 |
| 1.7910 |
3.0326 |
2.4961 |
3.0822 |
2.5436 |
4.2762 |
4.7683 |
3.8279 |
3.1281 |
2.6465 |
5.9938 |
4.7801 |
5.2711 |
| H9 |
2.1085 |
1.1050 |
2.7243 |
2.1905 |
4.1121 |
3.5347 |
4.4966 |
1.7910 |
| 2.4961 |
3.1100 |
2.5167 |
2.4572 |
4.6129 |
4.8191 |
4.3670 |
3.8535 |
3.8466 |
5.5840 |
4.1805 |
4.4618 |
| H10 |
2.1112 |
2.7016 |
1.1061 |
4.1183 |
2.1908 |
5.0019 |
2.8101 |
3.0326 |
2.4961 |
| 1.7910 |
4.2762 |
4.7683 |
3.0822 |
2.5436 |
5.9938 |
4.7801 |
5.2711 |
3.8279 |
3.1281 |
2.6465 |
| H11 |
2.1085 |
2.7243 |
1.1050 |
4.1121 |
2.1905 |
4.4966 |
3.5347 |
2.4961 |
3.1100 |
1.7910 |
| 4.6129 |
4.8191 |
2.5167 |
2.4572 |
5.5840 |
4.1805 |
4.4618 |
4.3670 |
3.8535 |
3.8466 |
| H12 |
2.6426 |
2.1551 |
4.0360 |
1.0994 |
4.9092 |
2.1843 |
4.9035 |
3.0822 |
2.5167 |
4.2762 |
4.6129 |
| 1.7692 |
5.0145 |
5.9261 |
2.5188 |
2.5454 |
3.1020 |
5.8120 |
4.0797 |
5.2046 |
| H13 |
3.3791 |
2.1532 |
4.5953 |
1.1015 |
5.8131 |
2.1881 |
6.1591 |
2.5436 |
2.4572 |
4.7683 |
4.8191 |
1.7692 |
| 5.9261 |
6.7024 |
2.5415 |
3.0963 |
2.5389 |
7.1462 |
5.5155 |
6.3919 |
| H14 |
2.6426 |
4.0360 |
2.1551 |
4.9092 |
1.0994 |
4.9035 |
2.1843 |
4.2762 |
4.6129 |
3.0822 |
2.5167 |
5.0145 |
5.9261 |
| 1.7692 |
5.8120 |
4.0797 |
5.2046 |
2.5188 |
2.5454 |
3.1020 |
| H15 |
3.3791 |
4.5953 |
2.1532 |
5.8131 |
1.1015 |
6.1591 |
2.1881 |
4.7683 |
4.8191 |
2.5436 |
2.4572 |
5.9261 |
6.7024 |
1.7692 |
| 7.1462 |
5.5155 |
6.3919 |
2.5415 |
3.0963 |
2.5389 |
| H16 |
3.9860 |
3.5299 |
5.3844 |
2.1965 |
6.1433 |
1.0985 |
6.4845 |
3.8279 |
4.3670 |
5.9938 |
5.5840 |
2.5188 |
2.5415 |
5.8120 |
7.1462 |
| 1.7800 |
1.7768 |
7.2267 |
5.6925 |
7.0859 |
| H17 |
2.6864 |
2.8249 |
3.9752 |
2.1878 |
4.5280 |
1.0957 |
5.0120 |
3.1281 |
3.8535 |
4.7801 |
4.1805 |
2.5454 |
3.0963 |
4.0797 |
5.5155 |
1.7800 |
| 1.7769 |
5.6925 |
4.3450 |
5.7452 |
| H18 |
3.4553 |
2.8609 |
4.5912 |
2.1990 |
5.5414 |
1.1002 |
6.2836 |
2.6465 |
3.8466 |
5.2711 |
4.4618 |
3.1020 |
2.5389 |
5.2046 |
6.3919 |
1.7768 |
1.7769 |
| 7.0859 |
5.7452 |
6.8771 |
| H19 |
3.9860 |
5.3844 |
3.5299 |
6.1433 |
2.1965 |
6.4845 |
1.0985 |
5.9938 |
5.5840 |
3.8279 |
4.3670 |
5.8120 |
7.1462 |
2.5188 |
2.5415 |
7.2267 |
5.6925 |
7.0859 |
| 1.7800 |
1.7768 |
| H20 |
2.6864 |
3.9752 |
2.8249 |
4.5280 |
2.1878 |
5.0120 |
1.0957 |
4.7801 |
4.1805 |
3.1281 |
3.8535 |
4.0797 |
5.5155 |
2.5454 |
3.0963 |
5.6925 |
4.3450 |
5.7452 |
1.7800 |
| 1.7769 |
| H21 |
3.4553 |
4.5912 |
2.8609 |
5.5414 |
2.1990 |
6.2836 |
1.1002 |
5.2711 |
4.4618 |
2.6465 |
3.8466 |
5.2046 |
6.3919 |
3.1020 |
2.5389 |
7.0859 |
5.7452 |
6.8771 |
1.7768 |
1.7769 |
|
Maximum atom distance is 7.2267Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.336 |
|
O1 |
C3 |
C5 |
108.336 |
|
C2 |
O1 |
C3 |
114.001 |
|
C2 |
C4 |
C6 |
113.236 |
|
C3 |
C5 |
C7 |
113.236 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.511 |
|
O1 |
C2 |
H9 |
109.365 |
|
O1 |
C3 |
H10 |
109.511 |
|
O1 |
C3 |
H11 |
109.365 |
|
C2 |
C4 |
H12 |
108.302 |
|
C2 |
C4 |
H13 |
108.040 |
|
C3 |
C5 |
H14 |
108.302 |
|
C3 |
C5 |
H15 |
108.040 |
|
C4 |
C2 |
H8 |
110.686 |
|
C4 |
C2 |
H9 |
110.732 |
|
C4 |
C6 |
H16 |
110.952 |
|
C4 |
C6 |
H17 |
110.428 |
|
C4 |
C6 |
H18 |
111.052 |
|
C5 |
C3 |
H10 |
110.686 |
|
C5 |
C3 |
H11 |
110.732 |
|
C5 |
C7 |
H19 |
110.952 |
|
C5 |
C7 |
H20 |
110.428 |
|
C5 |
C7 |
H21 |
111.052 |
|
C6 |
C4 |
H12 |
109.944 |
|
C6 |
C4 |
H13 |
110.108 |
|
C7 |
C5 |
H14 |
109.944 |
|
C7 |
C5 |
H15 |
110.108 |
|
H8 |
C2 |
H9 |
108.195 |
|
H10 |
C3 |
H11 |
108.195 |
|
H12 |
C4 |
H13 |
106.994 |
|
H14 |
C5 |
H15 |
106.994 |
|
H16 |
C6 |
H17 |
108.434 |
|
H16 |
C6 |
H18 |
107.826 |
|
H17 |
C6 |
H18 |
108.039 |
|
H19 |
C7 |
H20 |
108.434 |
|
H19 |
C7 |
H21 |
107.826 |
|
H20 |
C7 |
H21 |
108.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.