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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)
1A1 C2V
1910171554
InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 INChIKey=POLCUAVZOMRGSN-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3969 |
|
0.3969 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1746 |
-0.3926 |
|
-0.3926 |
0.0000 |
1.1746 |
| C3 |
0.0000 |
-1.1746 |
-0.3926 |
|
-0.3926 |
0.0000 |
-1.1746 |
| C4 |
0.0000 |
2.3839 |
0.5365 |
|
0.5365 |
0.0000 |
2.3839 |
| C5 |
0.0000 |
-2.3839 |
0.5365 |
|
0.5365 |
0.0000 |
-2.3839 |
| C6 |
0.0000 |
3.7090 |
-0.2357 |
|
-0.2357 |
0.0000 |
3.7090 |
| C7 |
0.0000 |
-3.7090 |
-0.2357 |
|
-0.2357 |
0.0000 |
-3.7090 |
| H8 |
0.8953 |
1.1977 |
-1.0551 |
|
-1.0551 |
0.8953 |
1.1977 |
| H9 |
-0.8953 |
1.1977 |
-1.0551 |
|
-1.0551 |
-0.8953 |
1.1977 |
| H10 |
-0.8953 |
-1.1977 |
-1.0551 |
|
-1.0551 |
-0.8953 |
-1.1977 |
| H11 |
0.8953 |
-1.1977 |
-1.0551 |
|
-1.0551 |
0.8953 |
-1.1977 |
| H12 |
0.8880 |
2.3193 |
1.1929 |
|
1.1929 |
0.8880 |
2.3193 |
| H13 |
-0.8880 |
2.3193 |
1.1929 |
|
1.1929 |
-0.8880 |
2.3193 |
| H14 |
-0.8880 |
-2.3193 |
1.1929 |
|
1.1929 |
-0.8880 |
-2.3193 |
| H15 |
0.8880 |
-2.3193 |
1.1929 |
|
1.1929 |
0.8880 |
-2.3193 |
| H16 |
0.0000 |
4.5720 |
0.4533 |
|
0.4533 |
0.0000 |
4.5720 |
| H17 |
-0.8935 |
3.7947 |
-0.8826 |
|
-0.8826 |
-0.8935 |
3.7947 |
| H18 |
0.8935 |
3.7947 |
-0.8826 |
|
-0.8826 |
0.8935 |
3.7947 |
| H19 |
0.0000 |
-4.5720 |
0.4533 |
|
0.4533 |
0.0000 |
-4.5720 |
| H20 |
0.8935 |
-3.7947 |
-0.8826 |
|
-0.8826 |
0.8935 |
-3.7947 |
| H21 |
-0.8935 |
-3.7947 |
-0.8826 |
|
-0.8826 |
-0.8935 |
-3.7947 |
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 |
|
1.4152 |
1.4152 |
2.3880 |
2.3880 |
3.7626 |
3.7626 |
2.0843 |
2.0843 |
2.0843 |
2.0843 |
2.6079 |
2.6079 |
2.6079 |
2.6079 |
4.5724 |
4.1030 |
4.1030 |
4.5724 |
4.1030 |
4.1030 |
| C2 |
1.4152 |
| 2.3491 |
1.5251 |
3.6778 |
2.5393 |
4.8861 |
1.1140 |
1.1140 |
2.6207 |
2.6207 |
2.1478 |
2.1478 |
3.9382 |
3.9382 |
3.5012 |
2.8113 |
2.8113 |
5.8085 |
5.0726 |
5.0726 |
| C3 |
1.4152 |
2.3491 |
| 3.6778 |
1.5251 |
4.8861 |
2.5393 |
2.6207 |
2.6207 |
1.1140 |
1.1140 |
3.9382 |
3.9382 |
2.1478 |
2.1478 |
5.8085 |
5.0726 |
5.0726 |
3.5012 |
2.8113 |
2.8113 |
| C4 |
2.3880 |
1.5251 |
3.6778 |
| 4.7679 |
1.5337 |
6.1417 |
2.1775 |
2.1775 |
4.0203 |
4.0203 |
1.1062 |
1.1062 |
4.8311 |
4.8311 |
2.1897 |
2.1914 |
2.1914 |
6.9565 |
6.4021 |
6.4021 |
| C5 |
2.3880 |
3.6778 |
1.5251 |
4.7679 |
| 6.1417 |
1.5337 |
4.0203 |
4.0203 |
2.1775 |
2.1775 |
4.8311 |
4.8311 |
1.1062 |
1.1062 |
6.9565 |
6.4021 |
6.4021 |
2.1897 |
2.1914 |
2.1914 |
| C6 |
3.7626 |
2.5393 |
4.8861 |
1.5337 |
6.1417 |
| 7.4181 |
2.7892 |
2.7892 |
5.0546 |
5.0546 |
2.1820 |
2.1820 |
6.2586 |
6.2586 |
1.1043 |
1.1064 |
1.1064 |
8.3097 |
7.5843 |
7.5843 |
| C7 |
3.7626 |
4.8861 |
2.5393 |
6.1417 |
1.5337 |
7.4181 |
| 5.0546 |
5.0546 |
2.7892 |
2.7892 |
6.2586 |
6.2586 |
2.1820 |
2.1820 |
8.3097 |
7.5843 |
7.5843 |
1.1043 |
1.1064 |
1.1064 |
| H8 |
2.0843 |
1.1140 |
2.6207 |
2.1775 |
4.0203 |
2.7892 |
5.0546 |
| 1.7907 |
2.9907 |
2.3954 |
2.5123 |
3.0809 |
4.5390 |
4.1740 |
3.8030 |
3.1582 |
2.6027 |
6.0305 |
4.9953 |
5.3059 |
| H9 |
2.0843 |
1.1140 |
2.6207 |
2.1775 |
4.0203 |
2.7892 |
5.0546 |
1.7907 |
| 2.3954 |
2.9907 |
3.0809 |
2.5123 |
4.1740 |
4.5390 |
3.8030 |
2.6027 |
3.1582 |
6.0305 |
5.3059 |
4.9953 |
| H10 |
2.0843 |
2.6207 |
1.1140 |
4.0203 |
2.1775 |
5.0546 |
2.7892 |
2.9907 |
2.3954 |
| 1.7907 |
4.5390 |
4.1740 |
2.5123 |
3.0809 |
6.0305 |
4.9953 |
5.3059 |
3.8030 |
3.1582 |
2.6027 |
| H11 |
2.0843 |
2.6207 |
1.1140 |
4.0203 |
2.1775 |
5.0546 |
2.7892 |
2.3954 |
2.9907 |
1.7907 |
| 4.1740 |
4.5390 |
3.0809 |
2.5123 |
6.0305 |
5.3059 |
4.9953 |
3.8030 |
2.6027 |
3.1582 |
| H12 |
2.6079 |
2.1478 |
3.9382 |
1.1062 |
4.8311 |
2.1820 |
6.2586 |
2.5123 |
3.0809 |
4.5390 |
4.1740 |
| 1.7761 |
4.9669 |
4.6385 |
2.5319 |
3.1078 |
2.5465 |
6.9875 |
6.4566 |
6.6979 |
| H13 |
2.6079 |
2.1478 |
3.9382 |
1.1062 |
4.8311 |
2.1820 |
6.2586 |
3.0809 |
2.5123 |
4.1740 |
4.5390 |
1.7761 |
| 4.6385 |
4.9669 |
2.5319 |
2.5465 |
3.1078 |
6.9875 |
6.6979 |
6.4566 |
| H14 |
2.6079 |
3.9382 |
2.1478 |
4.8311 |
1.1062 |
6.2586 |
2.1820 |
4.5390 |
4.1740 |
2.5123 |
3.0809 |
4.9669 |
4.6385 |
| 1.7761 |
6.9875 |
6.4566 |
6.6979 |
2.5319 |
3.1078 |
2.5465 |
| H15 |
2.6079 |
3.9382 |
2.1478 |
4.8311 |
1.1062 |
6.2586 |
2.1820 |
4.1740 |
4.5390 |
3.0809 |
2.5123 |
4.6385 |
4.9669 |
1.7761 |
| 6.9875 |
6.6979 |
6.4566 |
2.5319 |
2.5465 |
3.1078 |
| H16 |
4.5724 |
3.5012 |
5.8085 |
2.1897 |
6.9565 |
1.1043 |
8.3097 |
3.8030 |
3.8030 |
6.0305 |
6.0305 |
2.5319 |
2.5319 |
6.9875 |
6.9875 |
| 1.7853 |
1.7853 |
9.1441 |
8.5197 |
8.5197 |
| H17 |
4.1030 |
2.8113 |
5.0726 |
2.1914 |
6.4021 |
1.1064 |
7.5843 |
3.1582 |
2.6027 |
4.9953 |
5.3059 |
3.1078 |
2.5465 |
6.4566 |
6.6979 |
1.7853 |
| 1.7870 |
8.5197 |
7.7969 |
7.5893 |
| H18 |
4.1030 |
2.8113 |
5.0726 |
2.1914 |
6.4021 |
1.1064 |
7.5843 |
2.6027 |
3.1582 |
5.3059 |
4.9953 |
2.5465 |
3.1078 |
6.6979 |
6.4566 |
1.7853 |
1.7870 |
| 8.5197 |
7.5893 |
7.7969 |
| H19 |
4.5724 |
5.8085 |
3.5012 |
6.9565 |
2.1897 |
8.3097 |
1.1043 |
6.0305 |
6.0305 |
3.8030 |
3.8030 |
6.9875 |
6.9875 |
2.5319 |
2.5319 |
9.1441 |
8.5197 |
8.5197 |
| 1.7853 |
1.7853 |
| H20 |
4.1030 |
5.0726 |
2.8113 |
6.4021 |
2.1914 |
7.5843 |
1.1064 |
4.9953 |
5.3059 |
3.1582 |
2.6027 |
6.4566 |
6.6979 |
3.1078 |
2.5465 |
8.5197 |
7.7969 |
7.5893 |
1.7853 |
| 1.7870 |
| H21 |
4.1030 |
5.0726 |
2.8113 |
6.4021 |
2.1914 |
7.5843 |
1.1064 |
5.3059 |
4.9953 |
2.6027 |
3.1582 |
6.6979 |
6.4566 |
2.5465 |
3.1078 |
8.5197 |
7.5893 |
7.7969 |
1.7853 |
1.7870 |
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Maximum atom distance is 9.1441Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
108.559 |
|
O1 |
C3 |
C5 |
108.559 |
|
C2 |
O1 |
C3 |
112.184 |
|
C2 |
C4 |
C6 |
112.237 |
|
C3 |
C5 |
C7 |
112.237 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
110.423 |
|
O1 |
C2 |
H9 |
110.423 |
|
O1 |
C3 |
H10 |
110.423 |
|
O1 |
C3 |
H11 |
110.423 |
|
C2 |
C4 |
H12 |
108.371 |
|
C2 |
C4 |
H13 |
108.371 |
|
C3 |
C5 |
H14 |
108.371 |
|
C3 |
C5 |
H15 |
108.371 |
|
C4 |
C2 |
H8 |
110.231 |
|
C4 |
C2 |
H9 |
110.231 |
|
C4 |
C6 |
H16 |
111.166 |
|
C4 |
C6 |
H17 |
111.175 |
|
C4 |
C6 |
H18 |
111.175 |
|
C5 |
C3 |
H10 |
110.231 |
|
C5 |
C3 |
H11 |
110.231 |
|
C5 |
C7 |
H19 |
111.166 |
|
C5 |
C7 |
H20 |
111.175 |
|
C5 |
C7 |
H21 |
111.175 |
|
C6 |
C4 |
H12 |
110.445 |
|
C6 |
C4 |
H13 |
110.445 |
|
C7 |
C5 |
H14 |
110.445 |
|
C7 |
C5 |
H15 |
110.445 |
|
H8 |
C2 |
H9 |
106.974 |
|
H10 |
C3 |
H11 |
106.974 |
|
H12 |
C4 |
H13 |
106.787 |
|
H14 |
C5 |
H15 |
106.787 |
|
H16 |
C6 |
H17 |
107.717 |
|
H16 |
C6 |
H18 |
107.717 |
|
H17 |
C6 |
H18 |
107.720 |
|
H19 |
C7 |
H20 |
107.717 |
|
H19 |
C7 |
H21 |
107.717 |
|
H20 |
C7 |
H21 |
107.720 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.