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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
MP2/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1159 |
|
0.1121 |
-0.0294 |
0.0000 |
| C2 |
0.0215 |
1.1701 |
0.9000 |
|
0.8652 |
-0.2489 |
1.1701 |
| C3 |
-0.0215 |
-1.1701 |
0.9000 |
|
0.8761 |
-0.2073 |
-1.1701 |
| C4 |
0.0000 |
2.3673 |
-0.0313 |
|
-0.0303 |
0.0079 |
2.3673 |
| C5 |
0.0000 |
-2.3673 |
-0.0313 |
|
-0.0303 |
0.0079 |
-2.3673 |
| C6 |
-1.2595 |
2.4140 |
-0.8931 |
|
-0.5448 |
1.4447 |
2.4140 |
| C7 |
1.2595 |
-2.4140 |
-0.8931 |
|
-1.1831 |
-0.9920 |
-2.4140 |
| H8 |
-0.8558 |
1.1972 |
1.5689 |
|
1.7346 |
0.4302 |
1.1972 |
| H9 |
0.9229 |
1.1936 |
1.5342 |
|
1.2502 |
-1.2816 |
1.1936 |
| H10 |
0.8558 |
-1.1972 |
1.5689 |
|
1.3008 |
-1.2255 |
-1.1972 |
| H11 |
-0.9229 |
-1.1936 |
1.5342 |
|
1.7180 |
0.5040 |
-1.1936 |
| H12 |
0.8901 |
2.3233 |
-0.6676 |
|
-0.8714 |
-0.6919 |
2.3233 |
| H13 |
0.0815 |
3.2752 |
0.5775 |
|
0.5380 |
-0.2252 |
3.2752 |
| H14 |
-0.8901 |
-2.3233 |
-0.6676 |
|
-0.4202 |
1.0302 |
-2.3233 |
| H15 |
-0.0815 |
-3.2752 |
0.5775 |
|
0.5793 |
-0.0675 |
-3.2752 |
| H16 |
-1.2511 |
3.2839 |
-1.5550 |
|
-1.1872 |
1.6043 |
3.2839 |
| H17 |
-1.3363 |
1.5153 |
-1.5068 |
|
-1.1189 |
1.6746 |
1.5153 |
| H18 |
-2.1556 |
2.4754 |
-0.2681 |
|
0.2869 |
2.1531 |
2.4754 |
| H19 |
1.2511 |
-3.2839 |
-1.5550 |
|
-1.8213 |
-0.8162 |
-3.2839 |
| H20 |
1.3363 |
-1.5153 |
-1.5068 |
|
-1.7963 |
-0.9109 |
-1.5153 |
| H21 |
2.1556 |
-2.4754 |
-0.2681 |
|
-0.8056 |
-2.0172 |
-2.4754 |
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 |
|
1.4087 |
1.4087 |
2.3719 |
2.3719 |
2.9038 |
2.9038 |
2.0681 |
2.0708 |
2.0681 |
2.0708 |
2.6085 |
3.3085 |
2.6085 |
3.3085 |
3.8911 |
2.5913 |
3.3048 |
3.8911 |
2.5913 |
3.3048 |
| C2 |
1.4087 |
| 2.3406 |
1.5170 |
3.6581 |
2.5305 |
4.1945 |
1.1035 |
1.1024 |
2.5977 |
2.6232 |
2.1312 |
2.1304 |
3.9361 |
4.4581 |
3.4806 |
2.7849 |
2.7942 |
5.2323 |
3.8383 |
4.3827 |
| C3 |
1.4087 |
2.3406 |
| 3.6581 |
1.5170 |
4.1945 |
2.5305 |
2.5977 |
2.6232 |
1.1035 |
1.1024 |
3.9361 |
4.4581 |
2.1312 |
2.1304 |
5.2323 |
3.8383 |
4.3827 |
3.4806 |
2.7849 |
2.7942 |
| C4 |
2.3719 |
1.5170 |
3.6581 |
| 4.7347 |
1.5268 |
5.0190 |
2.1592 |
2.1634 |
3.9999 |
3.9979 |
1.0950 |
1.0961 |
4.8166 |
5.6758 |
2.1742 |
2.1654 |
2.1712 |
5.9852 |
4.3632 |
5.3061 |
| C5 |
2.3719 |
3.6581 |
1.5170 |
4.7347 |
| 5.0190 |
1.5268 |
3.9999 |
3.9979 |
2.1592 |
2.1634 |
4.8166 |
5.6758 |
1.0950 |
1.0961 |
5.9852 |
4.3632 |
5.3061 |
2.1742 |
2.1654 |
2.1712 |
| C6 |
2.9038 |
2.5305 |
4.1945 |
1.5268 |
5.0190 |
| 5.4456 |
2.7758 |
3.4848 |
4.8556 |
4.3612 |
2.1633 |
2.1685 |
4.7571 |
5.9931 |
1.0931 |
1.0910 |
1.0942 |
6.2615 |
4.7491 |
5.9966 |
| C7 |
2.9038 |
4.1945 |
2.5305 |
5.0190 |
1.5268 |
5.4456 |
| 4.8556 |
4.3612 |
2.7758 |
3.4848 |
4.7571 |
5.9931 |
2.1633 |
2.1685 |
6.2615 |
4.7491 |
5.9966 |
1.0931 |
1.0910 |
1.0942 |
| H8 |
2.0681 |
1.1035 |
2.5977 |
2.1592 |
3.9999 |
2.7758 |
4.8556 |
| 1.7790 |
2.9433 |
2.3921 |
3.0526 |
2.4858 |
4.1711 |
4.6459 |
3.7775 |
3.1292 |
2.5880 |
5.8548 |
4.6501 |
5.0923 |
| H9 |
2.0708 |
1.1024 |
2.6232 |
2.1634 |
3.9979 |
3.4848 |
4.3612 |
1.7790 |
| 2.3921 |
3.0176 |
2.4749 |
2.4405 |
4.5281 |
4.6791 |
4.3173 |
3.8020 |
3.7906 |
5.4497 |
4.0935 |
4.2696 |
| H10 |
2.0681 |
2.5977 |
1.1035 |
3.9999 |
2.1592 |
4.8556 |
2.7758 |
2.9433 |
2.3921 |
| 1.7790 |
4.1711 |
4.6459 |
3.0526 |
2.4858 |
5.8548 |
4.6501 |
5.0923 |
3.7775 |
3.1292 |
2.5880 |
| H11 |
2.0708 |
2.6232 |
1.1024 |
3.9979 |
2.1634 |
4.3612 |
3.4848 |
2.3921 |
3.0176 |
1.7790 |
| 4.5281 |
4.6791 |
2.4749 |
2.4405 |
5.4497 |
4.0935 |
4.2696 |
4.3173 |
3.8020 |
3.7906 |
| H12 |
2.6085 |
2.1312 |
3.9361 |
1.0950 |
4.8166 |
2.1633 |
4.7571 |
3.0526 |
2.4749 |
4.1711 |
4.5281 |
| 1.7636 |
4.9760 |
5.8170 |
2.5090 |
2.5128 |
3.0755 |
5.6885 |
3.9545 |
4.9789 |
| H13 |
3.3085 |
2.1304 |
4.4581 |
1.0961 |
5.6758 |
2.1685 |
5.9931 |
2.4858 |
2.4405 |
4.6459 |
4.6791 |
1.7636 |
| 5.8170 |
6.5523 |
2.5147 |
3.0744 |
2.5217 |
6.9955 |
5.3728 |
6.1714 |
| H14 |
2.6085 |
3.9361 |
2.1312 |
4.8166 |
1.0950 |
4.7571 |
2.1633 |
4.1711 |
4.5281 |
3.0526 |
2.4749 |
4.9760 |
5.8170 |
| 1.7636 |
5.6885 |
3.9545 |
4.9789 |
2.5090 |
2.5128 |
3.0755 |
| H15 |
3.3085 |
4.4581 |
2.1304 |
5.6758 |
1.0961 |
5.9931 |
2.1685 |
4.6459 |
4.6791 |
2.4858 |
2.4405 |
5.8170 |
6.5523 |
1.7636 |
| 6.9955 |
5.3728 |
6.1714 |
2.5147 |
3.0744 |
2.5217 |
| H16 |
3.8911 |
3.4806 |
5.2323 |
2.1742 |
5.9852 |
1.0931 |
6.2615 |
3.7775 |
4.3173 |
5.8548 |
5.4497 |
2.5090 |
2.5147 |
5.6885 |
6.9955 |
| 1.7713 |
1.7686 |
7.0282 |
5.4524 |
6.8140 |
| H17 |
2.5913 |
2.7849 |
3.8383 |
2.1654 |
4.3632 |
1.0910 |
4.7491 |
3.1292 |
3.8020 |
4.6501 |
4.0935 |
2.5128 |
3.0744 |
3.9545 |
5.3728 |
1.7713 |
| 1.7684 |
5.4524 |
4.0407 |
5.4455 |
| H18 |
3.3048 |
2.7942 |
4.3827 |
2.1712 |
5.3061 |
1.0942 |
5.9966 |
2.5880 |
3.7906 |
5.0923 |
4.2696 |
3.0755 |
2.5217 |
4.9789 |
6.1714 |
1.7686 |
1.7684 |
| 6.8140 |
5.4455 |
6.5648 |
| H19 |
3.8911 |
5.2323 |
3.4806 |
5.9852 |
2.1742 |
6.2615 |
1.0931 |
5.8548 |
5.4497 |
3.7775 |
4.3173 |
5.6885 |
6.9955 |
2.5090 |
2.5147 |
7.0282 |
5.4524 |
6.8140 |
| 1.7713 |
1.7686 |
| H20 |
2.5913 |
3.8383 |
2.7849 |
4.3632 |
2.1654 |
4.7491 |
1.0910 |
4.6501 |
4.0935 |
3.1292 |
3.8020 |
3.9545 |
5.3728 |
2.5128 |
3.0744 |
5.4524 |
4.0407 |
5.4455 |
1.7713 |
| 1.7684 |
| H21 |
3.3048 |
4.3827 |
2.7942 |
5.3061 |
2.1712 |
5.9966 |
1.0942 |
5.0923 |
4.2696 |
2.5880 |
3.7906 |
4.9789 |
6.1714 |
3.0755 |
2.5217 |
6.8140 |
5.4455 |
6.5648 |
1.7686 |
1.7684 |
|
Maximum atom distance is 7.0282Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.276 |
|
O1 |
C3 |
C5 |
108.276 |
|
C2 |
O1 |
C3 |
112.353 |
|
C2 |
C4 |
C6 |
112.479 |
|
C3 |
C5 |
C7 |
112.479 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.225 |
|
O1 |
C2 |
H9 |
110.513 |
|
O1 |
C3 |
H10 |
110.225 |
|
O1 |
C3 |
H11 |
110.513 |
|
C2 |
C4 |
H12 |
108.270 |
|
C2 |
C4 |
H13 |
108.153 |
|
C3 |
C5 |
H14 |
108.270 |
|
C3 |
C5 |
H15 |
108.153 |
|
C4 |
C2 |
H8 |
109.967 |
|
C4 |
C2 |
H9 |
110.361 |
|
C4 |
C6 |
H16 |
111.088 |
|
C4 |
C6 |
H17 |
110.513 |
|
C4 |
C6 |
H18 |
110.784 |
|
C5 |
C3 |
H10 |
109.967 |
|
C5 |
C3 |
H11 |
110.361 |
|
C5 |
C7 |
H19 |
111.088 |
|
C5 |
C7 |
H20 |
110.513 |
|
C5 |
C7 |
H21 |
110.784 |
|
C6 |
C4 |
H12 |
110.109 |
|
C6 |
C4 |
H13 |
110.459 |
|
C7 |
C5 |
H14 |
110.109 |
|
C7 |
C5 |
H15 |
110.459 |
|
H8 |
C2 |
H9 |
107.504 |
|
H10 |
C3 |
H11 |
107.504 |
|
H12 |
C4 |
H13 |
107.195 |
|
H14 |
C5 |
H15 |
107.195 |
|
H16 |
C6 |
H17 |
108.389 |
|
H16 |
C6 |
H18 |
107.909 |
|
H17 |
C6 |
H18 |
108.048 |
|
H19 |
C7 |
H20 |
108.389 |
|
H19 |
C7 |
H21 |
107.909 |
|
H20 |
C7 |
H21 |
108.048 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.