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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
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.
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.