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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
B3PW91/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1155 |
|
0.1116 |
-0.0295 |
-0.0000 |
| C2 |
0.0203 |
1.1774 |
0.8924 |
|
0.8577 |
-0.2475 |
1.1774 |
| C3 |
-0.0203 |
-1.1774 |
0.8924 |
|
0.8681 |
-0.2082 |
-1.1774 |
| C4 |
0.0000 |
2.3823 |
-0.0335 |
|
-0.0324 |
0.0086 |
2.3823 |
| C5 |
0.0000 |
-2.3823 |
-0.0335 |
|
-0.0324 |
0.0086 |
-2.3823 |
| C6 |
-1.2636 |
2.4655 |
-0.8851 |
|
-0.5331 |
1.4477 |
2.4655 |
| C7 |
1.2636 |
-2.4655 |
-0.8851 |
|
-1.1784 |
-0.9957 |
-2.4655 |
| H8 |
-0.8532 |
1.2029 |
1.5693 |
|
1.7351 |
0.4242 |
1.2029 |
| H9 |
0.9215 |
1.1987 |
1.5299 |
|
1.2439 |
-1.2816 |
1.1987 |
| H10 |
0.8532 |
-1.2029 |
1.5693 |
|
1.2994 |
-1.2256 |
-1.2029 |
| H11 |
-0.9215 |
-1.1987 |
1.5299 |
|
1.7145 |
0.5003 |
-1.1987 |
| H12 |
0.8856 |
2.3363 |
-0.6790 |
|
-0.8826 |
-0.6829 |
2.3363 |
| H13 |
0.1056 |
3.2852 |
0.5812 |
|
0.5350 |
-0.2505 |
3.2852 |
| H14 |
-0.8856 |
-2.3363 |
-0.6790 |
|
-0.4303 |
1.0296 |
-2.3363 |
| H15 |
-0.1056 |
-3.2852 |
0.5812 |
|
0.5889 |
-0.0463 |
-3.2852 |
| H16 |
-1.2339 |
3.3294 |
-1.5565 |
|
-1.1898 |
1.5904 |
3.3294 |
| H17 |
-1.3775 |
1.5640 |
-1.4925 |
|
-1.0913 |
1.7129 |
1.5640 |
| H18 |
-2.1572 |
2.5611 |
-0.2575 |
|
0.3018 |
2.1514 |
2.5611 |
| H19 |
1.2339 |
-3.3294 |
-1.5565 |
|
-1.8199 |
-0.7956 |
-3.3294 |
| H20 |
1.3775 |
-1.5640 |
-1.4925 |
|
-1.7948 |
-0.9507 |
-1.5640 |
| H21 |
2.1572 |
-2.5611 |
-0.2575 |
|
-0.7998 |
-2.0199 |
-2.5611 |
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 |
|
1.4108 |
1.4108 |
2.3869 |
2.3869 |
2.9456 |
2.9456 |
2.0709 |
2.0705 |
2.0709 |
2.0705 |
2.6217 |
3.3197 |
2.6217 |
3.3197 |
3.9246 |
2.6323 |
3.3692 |
3.9246 |
2.6323 |
3.3692 |
| C2 |
1.4108 |
| 2.3551 |
1.5197 |
3.6782 |
2.5431 |
4.2398 |
1.1054 |
1.1040 |
2.6110 |
2.6342 |
2.1356 |
2.1324 |
3.9542 |
4.4752 |
3.4930 |
2.7913 |
2.8246 |
5.2707 |
3.8788 |
4.4570 |
| C3 |
1.4108 |
2.3551 |
| 3.6782 |
1.5197 |
4.2398 |
2.5431 |
2.6110 |
2.6342 |
1.1054 |
1.1040 |
3.9542 |
4.4752 |
2.1356 |
2.1324 |
5.2707 |
3.8788 |
4.4570 |
3.4930 |
2.7913 |
2.8246 |
| C4 |
2.3869 |
1.5197 |
3.6782 |
| 4.7645 |
1.5261 |
5.0816 |
2.1651 |
2.1666 |
4.0187 |
4.0146 |
1.0968 |
1.0974 |
4.8441 |
5.7017 |
2.1769 |
2.1670 |
2.1761 |
6.0386 |
4.4271 |
5.3982 |
| C5 |
2.3869 |
3.6782 |
1.5197 |
4.7645 |
| 5.0816 |
1.5261 |
4.0187 |
4.0146 |
2.1651 |
2.1666 |
4.8441 |
5.7017 |
1.0968 |
1.0974 |
6.0386 |
4.4271 |
5.3982 |
2.1769 |
2.1670 |
2.1761 |
| C6 |
2.9456 |
2.5431 |
4.2398 |
1.5261 |
5.0816 |
| 5.5409 |
2.7905 |
3.4945 |
4.8951 |
4.4018 |
2.1629 |
2.1672 |
4.8210 |
6.0466 |
1.0945 |
1.0930 |
1.0961 |
6.3458 |
4.8561 |
6.1125 |
| C7 |
2.9456 |
4.2398 |
2.5431 |
5.0816 |
1.5261 |
5.5409 |
| 4.8951 |
4.4018 |
2.7905 |
3.4945 |
4.8210 |
6.0466 |
2.1629 |
2.1672 |
6.3458 |
4.8561 |
6.1125 |
1.0945 |
1.0930 |
1.0961 |
| H8 |
2.0709 |
1.1054 |
2.6110 |
2.1651 |
4.0187 |
2.7905 |
4.8951 |
| 1.7751 |
2.9495 |
2.4029 |
3.0598 |
2.4963 |
4.1930 |
4.6560 |
3.7996 |
3.1273 |
2.6234 |
5.8879 |
4.6911 |
5.1543 |
| H9 |
2.0705 |
1.1040 |
2.6342 |
2.1666 |
4.0146 |
3.4945 |
4.4018 |
1.7751 |
| 2.4029 |
3.0240 |
2.4848 |
2.4329 |
4.5432 |
4.6968 |
4.3256 |
3.8150 |
3.8117 |
5.4888 |
4.1202 |
4.3426 |
| H10 |
2.0709 |
2.6110 |
1.1054 |
4.0187 |
2.1651 |
4.8951 |
2.7905 |
2.9495 |
2.4029 |
| 1.7751 |
4.1930 |
4.6560 |
3.0598 |
2.4963 |
5.8879 |
4.6911 |
5.1543 |
3.7996 |
3.1273 |
2.6234 |
| H11 |
2.0705 |
2.6342 |
1.1040 |
4.0146 |
2.1666 |
4.4018 |
3.4945 |
2.4029 |
3.0240 |
1.7751 |
| 4.5432 |
4.6968 |
2.4848 |
2.4329 |
5.4888 |
4.1202 |
4.3426 |
4.3256 |
3.8150 |
3.8117 |
| H12 |
2.6217 |
2.1356 |
3.9542 |
1.0968 |
4.8441 |
2.1629 |
4.8210 |
3.0598 |
2.4848 |
4.1930 |
4.5432 |
| 1.7598 |
4.9969 |
5.8456 |
2.4997 |
2.5258 |
3.0800 |
5.7437 |
4.0145 |
5.0773 |
| H13 |
3.3197 |
2.1324 |
4.4752 |
1.0974 |
5.7017 |
2.1672 |
6.0466 |
2.4963 |
2.4329 |
4.6560 |
4.6968 |
1.7598 |
| 5.8456 |
6.5737 |
2.5231 |
3.0761 |
2.5195 |
7.0423 |
5.4252 |
6.2523 |
| H14 |
2.6217 |
3.9542 |
2.1356 |
4.8441 |
1.0968 |
4.8210 |
2.1629 |
4.1930 |
4.5432 |
3.0598 |
2.4848 |
4.9969 |
5.8456 |
| 1.7598 |
5.7437 |
4.0145 |
5.0773 |
2.4997 |
2.5258 |
3.0800 |
| H15 |
3.3197 |
4.4752 |
2.1324 |
5.7017 |
1.0974 |
6.0466 |
2.1672 |
4.6560 |
4.6968 |
2.4963 |
2.4329 |
5.8456 |
6.5737 |
1.7598 |
| 7.0423 |
5.4252 |
6.2523 |
2.5231 |
3.0761 |
2.5195 |
| H16 |
3.9246 |
3.4930 |
5.2707 |
2.1769 |
6.0386 |
1.0945 |
6.3458 |
3.7996 |
4.3256 |
5.8879 |
5.4888 |
2.4997 |
2.5231 |
5.7437 |
7.0423 |
| 1.7723 |
1.7692 |
7.1013 |
5.5469 |
6.9198 |
| H17 |
2.6323 |
2.7913 |
3.8788 |
2.1670 |
4.4271 |
1.0930 |
4.8561 |
3.1273 |
3.8150 |
4.6911 |
4.1202 |
2.5258 |
3.0761 |
4.0145 |
5.4252 |
1.7723 |
| 1.7684 |
5.5469 |
4.1682 |
5.5709 |
| H18 |
3.3692 |
2.8246 |
4.4570 |
2.1761 |
5.3982 |
1.0961 |
6.1125 |
2.6234 |
3.8117 |
5.1543 |
4.3426 |
3.0800 |
2.5195 |
5.0773 |
6.2523 |
1.7692 |
1.7684 |
| 6.9198 |
5.5709 |
6.6970 |
| H19 |
3.9246 |
5.2707 |
3.4930 |
6.0386 |
2.1769 |
6.3458 |
1.0945 |
5.8879 |
5.4888 |
3.7996 |
4.3256 |
5.7437 |
7.0423 |
2.4997 |
2.5231 |
7.1013 |
5.5469 |
6.9198 |
| 1.7723 |
1.7692 |
| H20 |
2.6323 |
3.8788 |
2.7913 |
4.4271 |
2.1670 |
4.8561 |
1.0930 |
4.6911 |
4.1202 |
3.1273 |
3.8150 |
4.0145 |
5.4252 |
2.5258 |
3.0761 |
5.5469 |
4.1682 |
5.5709 |
1.7723 |
| 1.7684 |
| H21 |
3.3692 |
4.4570 |
2.8246 |
5.3982 |
2.1761 |
6.1125 |
1.0961 |
5.1543 |
4.3426 |
2.6234 |
3.8117 |
5.0773 |
6.2523 |
3.0800 |
2.5195 |
6.9198 |
5.5709 |
6.6970 |
1.7692 |
1.7684 |
|
Maximum atom distance is 7.1013Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.021 |
|
O1 |
C3 |
C5 |
109.021 |
|
C2 |
O1 |
C3 |
113.164 |
|
C2 |
C4 |
C6 |
113.224 |
|
C3 |
C5 |
C7 |
113.224 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.188 |
|
O1 |
C2 |
H9 |
110.236 |
|
O1 |
C3 |
H10 |
110.188 |
|
O1 |
C3 |
H11 |
110.236 |
|
C2 |
C4 |
H12 |
108.332 |
|
C2 |
C4 |
H13 |
108.044 |
|
C3 |
C5 |
H14 |
108.332 |
|
C3 |
C5 |
H15 |
108.044 |
|
C4 |
C2 |
H8 |
110.135 |
|
C4 |
C2 |
H9 |
110.327 |
|
C4 |
C6 |
H16 |
111.277 |
|
C4 |
C6 |
H17 |
110.573 |
|
C4 |
C6 |
H18 |
111.116 |
|
C5 |
C3 |
H10 |
110.135 |
|
C5 |
C3 |
H11 |
110.327 |
|
C5 |
C7 |
H19 |
111.277 |
|
C5 |
C7 |
H20 |
110.573 |
|
C5 |
C7 |
H21 |
111.116 |
|
C6 |
C4 |
H12 |
110.026 |
|
C6 |
C4 |
H13 |
110.327 |
|
C7 |
C5 |
H14 |
110.026 |
|
C7 |
C5 |
H15 |
110.327 |
|
H8 |
C2 |
H9 |
106.920 |
|
H10 |
C3 |
H11 |
106.920 |
|
H12 |
C4 |
H13 |
106.646 |
|
H14 |
C5 |
H15 |
106.646 |
|
H16 |
C6 |
H17 |
108.235 |
|
H16 |
C6 |
H18 |
107.731 |
|
H17 |
C6 |
H18 |
107.770 |
|
H19 |
C7 |
H20 |
108.235 |
|
H19 |
C7 |
H21 |
107.731 |
|
H20 |
C7 |
H21 |
107.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.