|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.1158 |
|
0.1121 |
-0.0291 |
0.0000 |
| C2 |
0.0243 |
1.2301 |
0.9250 |
|
0.8892 |
-0.2561 |
1.2301 |
| C3 |
-0.0243 |
-1.2301 |
0.9250 |
|
0.9014 |
-0.2091 |
-1.2301 |
| C4 |
0.0000 |
2.4164 |
-0.0441 |
|
-0.0427 |
0.0111 |
2.4164 |
| C5 |
0.0000 |
-2.4164 |
-0.0441 |
|
-0.0427 |
0.0111 |
-2.4164 |
| C6 |
-1.2837 |
2.4648 |
-0.9009 |
|
-0.5492 |
1.4690 |
2.4648 |
| C7 |
1.2837 |
-2.4648 |
-0.9009 |
|
-1.1947 |
-1.0160 |
-2.4648 |
| H8 |
-0.8547 |
1.2503 |
1.5953 |
|
1.7590 |
0.4261 |
1.2503 |
| H9 |
0.9345 |
1.2430 |
1.5504 |
|
1.2657 |
-1.2943 |
1.2430 |
| H10 |
0.8547 |
-1.2503 |
1.5953 |
|
1.3292 |
-1.2284 |
-1.2503 |
| H11 |
-0.9345 |
-1.2430 |
1.5504 |
|
1.7356 |
0.5146 |
-1.2430 |
| H12 |
0.8841 |
2.3459 |
-0.6950 |
|
-0.8950 |
-0.6809 |
2.3459 |
| H13 |
0.1009 |
3.3444 |
0.5429 |
|
0.5001 |
-0.2342 |
3.3444 |
| H14 |
-0.8841 |
-2.3459 |
-0.6950 |
|
-0.4504 |
1.0304 |
-2.3459 |
| H15 |
-0.1009 |
-3.3444 |
0.5429 |
|
0.5509 |
-0.0388 |
-3.3444 |
| H16 |
-1.2632 |
3.3201 |
-1.5904 |
|
-1.2217 |
1.6225 |
3.3201 |
| H17 |
-1.3799 |
1.5421 |
-1.4850 |
|
-1.0903 |
1.7090 |
1.5421 |
| H18 |
-2.1740 |
2.5636 |
-0.2618 |
|
0.2933 |
2.1700 |
2.5636 |
| H19 |
1.2632 |
-3.3201 |
-1.5904 |
|
-1.8570 |
-0.8227 |
-3.3201 |
| H20 |
1.3799 |
-1.5421 |
-1.4850 |
|
-1.7843 |
-0.9622 |
-1.5421 |
| H21 |
2.1740 |
-2.5636 |
-0.2618 |
|
-0.8000 |
-2.0384 |
-2.5636 |
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 |
|
1.4726 |
1.4726 |
2.4217 |
2.4217 |
2.9592 |
2.9592 |
2.1173 |
2.1158 |
2.1173 |
2.1158 |
2.6348 |
3.3731 |
2.6348 |
3.3731 |
3.9408 |
2.6163 |
3.3825 |
3.9408 |
2.6163 |
3.3825 |
| C2 |
1.4726 |
| 2.4607 |
1.5320 |
3.7732 |
2.5631 |
4.3096 |
1.1056 |
1.1044 |
2.7003 |
2.7252 |
2.1468 |
2.1499 |
4.0296 |
4.5922 |
3.5147 |
2.8067 |
2.8318 |
5.3448 |
3.9156 |
4.5191 |
| C3 |
1.4726 |
2.4607 |
| 3.7732 |
1.5320 |
4.3096 |
2.5631 |
2.7003 |
2.7252 |
1.1056 |
1.1044 |
4.0296 |
4.5922 |
2.1468 |
2.1499 |
5.3448 |
3.9156 |
4.5191 |
3.5147 |
2.8067 |
2.8318 |
| C4 |
2.4217 |
1.5320 |
3.7732 |
| 4.8329 |
1.5442 |
5.1194 |
2.1859 |
2.1892 |
4.1065 |
4.0997 |
1.1001 |
1.1027 |
4.8872 |
5.7916 |
2.1917 |
2.1783 |
2.1899 |
6.0741 |
4.4329 |
5.4383 |
| C5 |
2.4217 |
3.7732 |
1.5320 |
4.8329 |
| 5.1194 |
1.5442 |
4.1065 |
4.0997 |
2.1859 |
2.1892 |
4.8872 |
5.7916 |
1.1001 |
1.1027 |
6.0741 |
4.4329 |
5.4383 |
2.1917 |
2.1783 |
2.1899 |
| C6 |
2.9592 |
2.5631 |
4.3096 |
1.5442 |
5.1194 |
| 5.5581 |
2.8089 |
3.5245 |
4.9604 |
4.4586 |
2.1808 |
2.1853 |
4.8316 |
6.1017 |
1.0989 |
1.0962 |
1.1004 |
6.3583 |
4.8468 |
6.1359 |
| C7 |
2.9592 |
4.3096 |
2.5631 |
5.1194 |
1.5442 |
5.5581 |
| 4.9604 |
4.4586 |
2.8089 |
3.5245 |
4.8316 |
6.1017 |
2.1808 |
2.1853 |
6.3583 |
4.8468 |
6.1359 |
1.0989 |
1.0962 |
1.1004 |
| H8 |
2.1173 |
1.1056 |
2.7003 |
2.1859 |
4.1065 |
2.8089 |
4.9604 |
| 1.7897 |
3.0290 |
2.4950 |
3.0772 |
2.5310 |
4.2637 |
4.7736 |
3.8210 |
3.1384 |
2.6295 |
5.9602 |
4.7202 |
5.2123 |
| H9 |
2.1158 |
1.1044 |
2.7252 |
2.1892 |
4.0997 |
3.5245 |
4.4586 |
1.7897 |
| 2.4950 |
3.1102 |
2.5021 |
2.4750 |
4.6075 |
4.8096 |
4.3600 |
3.8288 |
3.8329 |
5.5494 |
4.1436 |
4.3944 |
| H10 |
2.1173 |
2.7003 |
1.1056 |
4.1065 |
2.1859 |
4.9604 |
2.8089 |
3.0290 |
2.4950 |
| 1.7897 |
4.2637 |
4.7736 |
3.0772 |
2.5310 |
5.9602 |
4.7202 |
5.2123 |
3.8210 |
3.1384 |
2.6295 |
| H11 |
2.1158 |
2.7252 |
1.1044 |
4.0997 |
2.1892 |
4.4586 |
3.5245 |
2.4950 |
3.1102 |
1.7897 |
| 4.6075 |
4.8096 |
2.5021 |
2.4750 |
5.5494 |
4.1436 |
4.3944 |
4.3600 |
3.8288 |
3.8329 |
| H12 |
2.6348 |
2.1468 |
4.0296 |
1.1001 |
4.8872 |
2.1808 |
4.8316 |
3.0772 |
2.5021 |
4.2637 |
4.6075 |
| 1.7728 |
5.0139 |
5.9061 |
2.5223 |
2.5290 |
3.0963 |
5.7488 |
3.9983 |
5.0946 |
| H13 |
3.3731 |
2.1499 |
4.5922 |
1.1027 |
5.7916 |
2.1853 |
6.1017 |
2.5310 |
2.4750 |
4.7736 |
4.8096 |
1.7728 |
| 5.9061 |
6.6919 |
2.5323 |
3.0909 |
2.5363 |
7.0936 |
5.4431 |
6.3127 |
| H14 |
2.6348 |
4.0296 |
2.1468 |
4.8872 |
1.1001 |
4.8316 |
2.1808 |
4.2637 |
4.6075 |
3.0772 |
2.5021 |
5.0139 |
5.9061 |
| 1.7728 |
5.7488 |
3.9983 |
5.0946 |
2.5223 |
2.5290 |
3.0963 |
| H15 |
3.3731 |
4.5922 |
2.1499 |
5.7916 |
1.1027 |
6.1017 |
2.1853 |
4.7736 |
4.8096 |
2.5310 |
2.4750 |
5.9061 |
6.6919 |
1.7728 |
| 7.0936 |
5.4431 |
6.3127 |
2.5323 |
3.0909 |
2.5363 |
| H16 |
3.9408 |
3.5147 |
5.3448 |
2.1917 |
6.0741 |
1.0989 |
6.3583 |
3.8210 |
4.3600 |
5.9602 |
5.5494 |
2.5223 |
2.5323 |
5.7488 |
7.0936 |
| 1.7849 |
1.7797 |
7.1046 |
5.5352 |
6.9425 |
| H17 |
2.6163 |
2.8067 |
3.9156 |
2.1783 |
4.4329 |
1.0962 |
4.8468 |
3.1384 |
3.8288 |
4.7202 |
4.1436 |
2.5290 |
3.0909 |
3.9983 |
5.4431 |
1.7849 |
| 1.7806 |
5.5352 |
4.1388 |
5.5664 |
| H18 |
3.3825 |
2.8318 |
4.5191 |
2.1899 |
5.4383 |
1.1004 |
6.1359 |
2.6295 |
3.8329 |
5.2123 |
4.3944 |
3.0963 |
2.5363 |
5.0946 |
6.3127 |
1.7797 |
1.7806 |
| 6.9425 |
5.5664 |
6.7227 |
| H19 |
3.9408 |
5.3448 |
3.5147 |
6.0741 |
2.1917 |
6.3583 |
1.0989 |
5.9602 |
5.5494 |
3.8210 |
4.3600 |
5.7488 |
7.0936 |
2.5223 |
2.5323 |
7.1046 |
5.5352 |
6.9425 |
| 1.7849 |
1.7797 |
| H20 |
2.6163 |
3.9156 |
2.8067 |
4.4329 |
2.1783 |
4.8468 |
1.0962 |
4.7202 |
4.1436 |
3.1384 |
3.8288 |
3.9983 |
5.4431 |
2.5290 |
3.0909 |
5.5352 |
4.1388 |
5.5664 |
1.7849 |
| 1.7806 |
| H21 |
3.3825 |
4.5191 |
2.8318 |
5.4383 |
2.1899 |
6.1359 |
1.1004 |
5.2123 |
4.3944 |
2.6295 |
3.8329 |
5.0946 |
6.3127 |
3.0963 |
2.5363 |
6.9425 |
5.5664 |
6.7227 |
1.7797 |
1.7806 |
|
Maximum atom distance is 7.1046Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
107.394 |
|
O1 |
C3 |
C5 |
107.394 |
|
C2 |
O1 |
C3 |
113.332 |
|
C2 |
C4 |
C6 |
112.855 |
|
C3 |
C5 |
C7 |
112.855 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.592 |
|
O1 |
C2 |
H9 |
109.542 |
|
O1 |
C3 |
H10 |
109.592 |
|
O1 |
C3 |
H11 |
109.542 |
|
C2 |
C4 |
H12 |
108.172 |
|
C2 |
C4 |
H13 |
108.268 |
|
C3 |
C5 |
H14 |
108.172 |
|
C3 |
C5 |
H15 |
108.268 |
|
C4 |
C2 |
H8 |
110.904 |
|
C4 |
C2 |
H9 |
111.236 |
|
C4 |
C6 |
H16 |
110.918 |
|
C4 |
C6 |
H17 |
110.013 |
|
C4 |
C6 |
H18 |
110.681 |
|
C5 |
C3 |
H10 |
110.904 |
|
C5 |
C3 |
H11 |
111.236 |
|
C5 |
C7 |
H19 |
110.918 |
|
C5 |
C7 |
H20 |
110.013 |
|
C5 |
C7 |
H21 |
110.681 |
|
C6 |
C4 |
H12 |
109.989 |
|
C6 |
C4 |
H13 |
110.189 |
|
C7 |
C5 |
H14 |
109.989 |
|
C7 |
C5 |
H15 |
110.189 |
|
H8 |
C2 |
H9 |
108.161 |
|
H10 |
C3 |
H11 |
108.161 |
|
H12 |
C4 |
H13 |
107.180 |
|
H14 |
C5 |
H15 |
107.180 |
|
H16 |
C6 |
H17 |
108.808 |
|
H16 |
C6 |
H18 |
108.039 |
|
H17 |
C6 |
H18 |
108.306 |
|
H19 |
C7 |
H20 |
108.808 |
|
H19 |
C7 |
H21 |
108.039 |
|
H20 |
C7 |
H21 |
108.306 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.