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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
B3PW91/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1108 |
|
0.1072 |
-0.0279 |
-0.0000 |
| C2 |
0.0226 |
1.1765 |
0.8877 |
|
0.8534 |
-0.2453 |
1.1765 |
| C3 |
-0.0226 |
-1.1765 |
0.8877 |
|
0.8648 |
-0.2015 |
-1.1765 |
| C4 |
0.0000 |
2.3830 |
-0.0319 |
|
-0.0309 |
0.0080 |
2.3830 |
| C5 |
0.0000 |
-2.3830 |
-0.0319 |
|
-0.0309 |
0.0080 |
-2.3830 |
| C6 |
-1.2634 |
2.4743 |
-0.8797 |
|
-0.5334 |
1.4441 |
2.4743 |
| C7 |
1.2634 |
-2.4743 |
-0.8797 |
|
-1.1694 |
-1.0013 |
-2.4743 |
| H8 |
-0.8475 |
1.1961 |
1.5665 |
|
1.7294 |
0.4259 |
1.1961 |
| H9 |
0.9262 |
1.1920 |
1.5188 |
|
1.2368 |
-1.2787 |
1.1920 |
| H10 |
0.8475 |
-1.1961 |
1.5665 |
|
1.3027 |
-1.2145 |
-1.1961 |
| H11 |
-0.9262 |
-1.1920 |
1.5188 |
|
1.7031 |
0.5141 |
-1.1920 |
| H12 |
0.8841 |
2.3415 |
-0.6785 |
|
-0.8792 |
-0.6848 |
2.3415 |
| H13 |
0.1085 |
3.2826 |
0.5860 |
|
0.5398 |
-0.2525 |
3.2826 |
| H14 |
-0.8841 |
-2.3415 |
-0.6785 |
|
-0.4341 |
1.0264 |
-2.3415 |
| H15 |
-0.1085 |
-3.2826 |
0.5860 |
|
0.5944 |
-0.0425 |
-3.2826 |
| H16 |
-1.2378 |
3.3467 |
-1.5389 |
|
-1.1778 |
1.5853 |
3.3467 |
| H17 |
-1.3789 |
1.5843 |
-1.5015 |
|
-1.1061 |
1.7124 |
1.5843 |
| H18 |
-2.1571 |
2.5599 |
-0.2522 |
|
0.2989 |
2.1511 |
2.5599 |
| H19 |
1.2378 |
-3.3467 |
-1.5389 |
|
-1.8009 |
-0.8106 |
-3.3467 |
| H20 |
1.3789 |
-1.5843 |
-1.5015 |
|
-1.8002 |
-0.9566 |
-1.5843 |
| H21 |
2.1571 |
-2.5599 |
-0.2522 |
|
-0.7870 |
-2.0241 |
-2.5599 |
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 |
|
1.4101 |
1.4101 |
2.3872 |
2.3872 |
2.9495 |
2.9495 |
2.0659 |
2.0643 |
2.0659 |
2.0643 |
2.6243 |
3.3186 |
2.6243 |
3.3186 |
3.9312 |
2.6478 |
3.3672 |
3.9312 |
2.6478 |
3.3672 |
| C2 |
1.4101 |
| 2.3535 |
1.5171 |
3.6764 |
2.5420 |
4.2417 |
1.1037 |
1.1023 |
2.6020 |
2.6284 |
2.1336 |
2.1293 |
3.9562 |
4.4713 |
3.4909 |
2.7998 |
2.8221 |
5.2749 |
3.8948 |
4.4516 |
| C3 |
1.4101 |
2.3535 |
| 3.6764 |
1.5171 |
4.2417 |
2.5420 |
2.6020 |
2.6284 |
1.1037 |
1.1023 |
3.9562 |
4.4713 |
2.1336 |
2.1293 |
5.2749 |
3.8948 |
4.4516 |
3.4909 |
2.7998 |
2.8221 |
| C4 |
2.3872 |
1.5171 |
3.6764 |
| 4.7659 |
1.5242 |
5.0900 |
2.1637 |
2.1636 |
4.0103 |
4.0054 |
1.0961 |
1.0968 |
4.8498 |
5.7002 |
2.1753 |
2.1677 |
2.1755 |
6.0525 |
4.4497 |
5.3976 |
| C5 |
2.3872 |
3.6764 |
1.5171 |
4.7659 |
| 5.0900 |
1.5242 |
4.0103 |
4.0054 |
2.1637 |
2.1636 |
4.8498 |
5.7002 |
1.0961 |
1.0968 |
6.0525 |
4.4497 |
5.3976 |
2.1753 |
2.1677 |
2.1755 |
| C6 |
2.9495 |
2.5420 |
4.2417 |
1.5242 |
5.0900 |
| 5.5564 |
2.7911 |
3.4917 |
4.8899 |
4.3941 |
2.1609 |
2.1642 |
4.8349 |
6.0518 |
1.0938 |
1.0918 |
1.0953 |
6.3698 |
4.8827 |
6.1186 |
| C7 |
2.9495 |
4.2417 |
2.5420 |
5.0900 |
1.5242 |
5.5564 |
| 4.8899 |
4.3941 |
2.7911 |
3.4917 |
4.8349 |
6.0518 |
2.1609 |
2.1642 |
6.3698 |
4.8827 |
6.1186 |
1.0938 |
1.0918 |
1.0953 |
| H8 |
2.0659 |
1.1037 |
2.6020 |
2.1637 |
4.0103 |
2.7911 |
4.8899 |
| 1.7744 |
2.9318 |
2.3899 |
3.0578 |
2.4958 |
4.1900 |
4.6440 |
3.7975 |
3.1377 |
2.6235 |
5.8846 |
4.7010 |
5.1422 |
| H9 |
2.0643 |
1.1023 |
2.6284 |
2.1636 |
4.0054 |
3.4917 |
4.3941 |
1.7744 |
| 2.3899 |
3.0191 |
2.4802 |
2.4310 |
4.5377 |
4.6865 |
4.3215 |
3.8197 |
3.8098 |
5.4815 |
4.1273 |
4.3276 |
| H10 |
2.0659 |
2.6020 |
1.1037 |
4.0103 |
2.1637 |
4.8899 |
2.7911 |
2.9318 |
2.3899 |
| 1.7744 |
4.1900 |
4.6440 |
3.0578 |
2.4958 |
5.8846 |
4.7010 |
5.1422 |
3.7975 |
3.1377 |
2.6235 |
| H11 |
2.0643 |
2.6284 |
1.1023 |
4.0054 |
2.1636 |
4.3941 |
3.4917 |
2.3899 |
3.0191 |
1.7744 |
| 4.5377 |
4.6865 |
2.4802 |
2.4310 |
5.4815 |
4.1273 |
4.3276 |
4.3215 |
3.8197 |
3.8098 |
| H12 |
2.6243 |
2.1336 |
3.9562 |
1.0961 |
4.8498 |
2.1609 |
4.8349 |
3.0578 |
2.4802 |
4.1900 |
4.5377 |
| 1.7567 |
5.0057 |
5.8494 |
2.5006 |
2.5242 |
3.0786 |
5.7638 |
4.0416 |
5.0820 |
| H13 |
3.3186 |
2.1293 |
4.4713 |
1.0968 |
5.7002 |
2.1642 |
6.0518 |
2.4958 |
2.4310 |
4.6440 |
4.6865 |
1.7567 |
| 5.8494 |
6.5688 |
2.5163 |
3.0748 |
2.5214 |
7.0526 |
5.4459 |
6.2478 |
| H14 |
2.6243 |
3.9562 |
2.1336 |
4.8498 |
1.0961 |
4.8349 |
2.1609 |
4.1900 |
4.5377 |
3.0578 |
2.4802 |
5.0057 |
5.8494 |
| 1.7567 |
5.7638 |
4.0416 |
5.0820 |
2.5006 |
2.5242 |
3.0786 |
| H15 |
3.3186 |
4.4713 |
2.1293 |
5.7002 |
1.0968 |
6.0518 |
2.1642 |
4.6440 |
4.6865 |
2.4958 |
2.4310 |
5.8494 |
6.5688 |
1.7567 |
| 7.0526 |
5.4459 |
6.2478 |
2.5163 |
3.0748 |
2.5214 |
| H16 |
3.9312 |
3.4909 |
5.2749 |
2.1753 |
6.0525 |
1.0938 |
6.3698 |
3.7975 |
4.3215 |
5.8846 |
5.4815 |
2.5006 |
2.5163 |
5.7638 |
7.0526 |
| 1.7685 |
1.7663 |
7.1366 |
5.5824 |
6.9332 |
| H17 |
2.6478 |
2.7998 |
3.8948 |
2.1677 |
4.4497 |
1.0918 |
4.8827 |
3.1377 |
3.8197 |
4.7010 |
4.1273 |
2.5242 |
3.0748 |
4.0416 |
5.4459 |
1.7685 |
| 1.7658 |
5.5824 |
4.2006 |
5.5891 |
| H18 |
3.3672 |
2.8221 |
4.4516 |
2.1755 |
5.3976 |
1.0953 |
6.1186 |
2.6235 |
3.8098 |
5.1422 |
4.3276 |
3.0786 |
2.5214 |
5.0820 |
6.2478 |
1.7663 |
1.7658 |
| 6.9332 |
5.5891 |
6.6951 |
| H19 |
3.9312 |
5.2749 |
3.4909 |
6.0525 |
2.1753 |
6.3698 |
1.0938 |
5.8846 |
5.4815 |
3.7975 |
4.3215 |
5.7638 |
7.0526 |
2.5006 |
2.5163 |
7.1366 |
5.5824 |
6.9332 |
| 1.7685 |
1.7663 |
| H20 |
2.6478 |
3.8948 |
2.7998 |
4.4497 |
2.1677 |
4.8827 |
1.0918 |
4.7010 |
4.1273 |
3.1377 |
3.8197 |
4.0416 |
5.4459 |
2.5242 |
3.0748 |
5.5824 |
4.2006 |
5.5891 |
1.7685 |
| 1.7658 |
| H21 |
3.3672 |
4.4516 |
2.8221 |
5.3976 |
2.1755 |
6.1186 |
1.0953 |
5.1422 |
4.3276 |
2.6235 |
3.8098 |
5.0820 |
6.2478 |
3.0786 |
2.5214 |
6.9332 |
5.5891 |
6.6951 |
1.7663 |
1.7658 |
|
Maximum atom distance is 7.1366Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
109.227 |
|
O1 |
C3 |
C5 |
109.227 |
|
C2 |
O1 |
C3 |
113.135 |
|
C2 |
C4 |
C6 |
113.401 |
|
C3 |
C5 |
C7 |
113.401 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.935 |
|
O1 |
C2 |
H9 |
109.895 |
|
O1 |
C3 |
H10 |
109.935 |
|
O1 |
C3 |
H11 |
109.895 |
|
C2 |
C4 |
H12 |
108.389 |
|
C2 |
C4 |
H13 |
108.021 |
|
C3 |
C5 |
H14 |
108.389 |
|
C3 |
C5 |
H15 |
108.021 |
|
C4 |
C2 |
H8 |
110.300 |
|
C4 |
C2 |
H9 |
110.373 |
|
C4 |
C6 |
H16 |
111.323 |
|
C4 |
C6 |
H17 |
110.831 |
|
C4 |
C6 |
H18 |
111.242 |
|
C5 |
C3 |
H10 |
110.300 |
|
C5 |
C3 |
H11 |
110.373 |
|
C5 |
C7 |
H19 |
111.323 |
|
C5 |
C7 |
H20 |
110.831 |
|
C5 |
C7 |
H21 |
111.242 |
|
C6 |
C4 |
H12 |
110.041 |
|
C6 |
C4 |
H13 |
110.254 |
|
C7 |
C5 |
H14 |
110.041 |
|
C7 |
C5 |
H15 |
110.254 |
|
H8 |
C2 |
H9 |
107.090 |
|
H10 |
C3 |
H11 |
107.090 |
|
H12 |
C4 |
H13 |
106.472 |
|
H14 |
C5 |
H15 |
106.472 |
|
H16 |
C6 |
H17 |
108.025 |
|
H16 |
C6 |
H18 |
107.578 |
|
H17 |
C6 |
H18 |
107.678 |
|
H19 |
C7 |
H20 |
108.025 |
|
H19 |
C7 |
H21 |
107.578 |
|
H20 |
C7 |
H21 |
107.678 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.