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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
PBEPBE/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.0955 |
|
0.0924 |
-0.0241 |
0.0000 |
| C2 |
0.0147 |
1.1831 |
0.8846 |
|
0.8523 |
-0.2373 |
1.1831 |
| C3 |
-0.0147 |
-1.1831 |
0.8846 |
|
0.8597 |
-0.2088 |
-1.1831 |
| C4 |
0.0000 |
2.3971 |
-0.0324 |
|
-0.0314 |
0.0082 |
2.3971 |
| C5 |
0.0000 |
-2.3971 |
-0.0324 |
|
-0.0314 |
0.0082 |
-2.3971 |
| C6 |
-1.2734 |
2.5096 |
-0.8715 |
|
-0.5222 |
1.4520 |
2.5096 |
| C7 |
1.2734 |
-2.5096 |
-0.8715 |
|
-1.1644 |
-1.0125 |
-2.5096 |
| H8 |
-0.8690 |
1.1987 |
1.5570 |
|
1.7258 |
0.4483 |
1.1987 |
| H9 |
0.9167 |
1.1954 |
1.5293 |
|
1.2488 |
-1.2727 |
1.1954 |
| H10 |
0.8690 |
-1.1987 |
1.5570 |
|
1.2876 |
-1.2336 |
-1.1987 |
| H11 |
-0.9167 |
-1.1954 |
1.5293 |
|
1.7111 |
0.5014 |
-1.1954 |
| H12 |
0.8832 |
2.3478 |
-0.6887 |
|
-0.8892 |
-0.6810 |
2.3478 |
| H13 |
0.1241 |
3.2946 |
0.5945 |
|
0.5440 |
-0.2700 |
3.2946 |
| H14 |
-0.8832 |
-2.3478 |
-0.6887 |
|
-0.4438 |
1.0283 |
-2.3478 |
| H15 |
-0.1241 |
-3.2946 |
0.5945 |
|
0.6066 |
-0.0298 |
-3.2946 |
| H16 |
-1.2418 |
3.3890 |
-1.5294 |
|
-1.1668 |
1.5873 |
3.3890 |
| H17 |
-1.4061 |
1.6187 |
-1.4989 |
|
-1.0959 |
1.7386 |
1.6187 |
| H18 |
-2.1625 |
2.6034 |
-0.2297 |
|
0.3230 |
2.1505 |
2.6034 |
| H19 |
1.2418 |
-3.3890 |
-1.5294 |
|
-1.7931 |
-0.8160 |
-3.3890 |
| H20 |
1.4061 |
-1.6187 |
-1.4989 |
|
-1.8050 |
-0.9827 |
-1.6187 |
| H21 |
2.1625 |
-2.6034 |
-0.2297 |
|
-0.7675 |
-2.0347 |
-2.6034 |
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 |
|
1.4221 |
1.4221 |
2.4005 |
2.4005 |
2.9757 |
2.9757 |
2.0804 |
2.0797 |
2.0804 |
2.0797 |
2.6281 |
3.3345 |
2.6281 |
3.3345 |
3.9582 |
2.6720 |
3.3999 |
3.9582 |
2.6720 |
3.3999 |
| C2 |
1.4221 |
| 2.3663 |
1.5215 |
3.6958 |
2.5500 |
4.2783 |
1.1106 |
1.1088 |
2.6182 |
2.6345 |
2.1415 |
2.1341 |
3.9684 |
4.4892 |
3.5031 |
2.8088 |
2.8282 |
5.3138 |
3.9328 |
4.4935 |
| C3 |
1.4221 |
2.3663 |
| 3.6958 |
1.5215 |
4.2783 |
2.5500 |
2.6182 |
2.6345 |
1.1106 |
1.1088 |
3.9684 |
4.4892 |
2.1415 |
2.1341 |
5.3138 |
3.9328 |
4.4935 |
3.5031 |
2.8088 |
2.8282 |
| C4 |
2.4005 |
1.5215 |
3.6958 |
| 4.7942 |
1.5291 |
5.1382 |
2.1721 |
2.1734 |
4.0263 |
4.0232 |
1.1014 |
1.1018 |
4.8708 |
5.7275 |
2.1833 |
2.1757 |
2.1812 |
6.1042 |
4.5005 |
5.4516 |
| C5 |
2.4005 |
3.6958 |
1.5215 |
4.7942 |
| 5.1382 |
1.5291 |
4.0263 |
4.0232 |
2.1721 |
2.1734 |
4.8708 |
5.7275 |
1.1014 |
1.1018 |
6.1042 |
4.5005 |
5.4516 |
2.1833 |
2.1757 |
2.1812 |
| C6 |
2.9757 |
2.5500 |
4.2783 |
1.5291 |
5.1382 |
| 5.6283 |
2.7892 |
3.5053 |
4.9233 |
4.4292 |
2.1704 |
2.1722 |
4.8764 |
6.0957 |
1.0987 |
1.0977 |
1.1005 |
6.4461 |
4.9614 |
6.1935 |
| C7 |
2.9757 |
4.2783 |
2.5500 |
5.1382 |
1.5291 |
5.6283 |
| 4.9233 |
4.4292 |
2.7892 |
3.5053 |
4.8764 |
6.0957 |
2.1704 |
2.1722 |
6.4461 |
4.9614 |
6.1935 |
1.0987 |
1.0977 |
1.1005 |
| H8 |
2.0804 |
1.1106 |
2.6182 |
2.1721 |
4.0263 |
2.7892 |
4.9233 |
| 1.7859 |
2.9611 |
2.3947 |
3.0715 |
2.5111 |
4.1977 |
4.6552 |
3.8029 |
3.1310 |
2.6150 |
5.9184 |
4.7384 |
5.1805 |
| H9 |
2.0797 |
1.1088 |
2.6345 |
2.1734 |
4.0232 |
3.5053 |
4.4292 |
1.7859 |
| 2.3947 |
3.0128 |
2.4998 |
2.4308 |
4.5512 |
4.7029 |
4.3389 |
3.8398 |
3.8154 |
5.5207 |
4.1628 |
4.3677 |
| H10 |
2.0804 |
2.6182 |
1.1106 |
4.0263 |
2.1721 |
4.9233 |
2.7892 |
2.9611 |
2.3947 |
| 1.7859 |
4.1977 |
4.6552 |
3.0715 |
2.5111 |
5.9184 |
4.7384 |
5.1805 |
3.8029 |
3.1310 |
2.6150 |
| H11 |
2.0797 |
2.6345 |
1.1088 |
4.0232 |
2.1734 |
4.4292 |
3.5053 |
2.3947 |
3.0128 |
1.7859 |
| 4.5512 |
4.7029 |
2.4998 |
2.4308 |
5.5207 |
4.1628 |
4.3677 |
4.3389 |
3.8398 |
3.8154 |
| H12 |
2.6281 |
2.1415 |
3.9684 |
1.1014 |
4.8708 |
2.1704 |
4.8764 |
3.0715 |
2.4998 |
4.1977 |
4.5512 |
| 1.7662 |
5.0168 |
5.8734 |
2.5112 |
2.5355 |
3.0907 |
5.8091 |
4.0820 |
5.1343 |
| H13 |
3.3345 |
2.1341 |
4.4892 |
1.1018 |
5.7275 |
2.1722 |
6.0957 |
2.5111 |
2.4308 |
4.6552 |
4.7029 |
1.7662 |
| 5.8734 |
6.5938 |
2.5269 |
3.0874 |
2.5269 |
7.1014 |
5.4924 |
6.2944 |
| H14 |
2.6281 |
3.9684 |
2.1415 |
4.8708 |
1.1014 |
4.8764 |
2.1704 |
4.1977 |
4.5512 |
3.0715 |
2.4998 |
5.0168 |
5.8734 |
| 1.7662 |
5.8091 |
4.0820 |
5.1343 |
2.5112 |
2.5355 |
3.0907 |
| H15 |
3.3345 |
4.4892 |
2.1341 |
5.7275 |
1.1018 |
6.0957 |
2.1722 |
4.6552 |
4.7029 |
2.5111 |
2.4308 |
5.8734 |
6.5938 |
1.7662 |
| 7.1014 |
5.4924 |
6.2944 |
2.5269 |
3.0874 |
2.5269 |
| H16 |
3.9582 |
3.5031 |
5.3138 |
2.1833 |
6.1042 |
1.0987 |
6.4461 |
3.8029 |
4.3389 |
5.9184 |
5.5207 |
2.5112 |
2.5269 |
5.8091 |
7.1014 |
| 1.7781 |
1.7760 |
7.2186 |
5.6647 |
7.0133 |
| H17 |
2.6720 |
2.8088 |
3.9328 |
2.1757 |
4.5005 |
1.0977 |
4.9614 |
3.1310 |
3.8398 |
4.7384 |
4.1628 |
2.5355 |
3.0874 |
4.0820 |
5.4924 |
1.7781 |
| 1.7755 |
5.6647 |
4.2883 |
5.6720 |
| H18 |
3.3999 |
2.8282 |
4.4935 |
2.1812 |
5.4516 |
1.1005 |
6.1935 |
2.6150 |
3.8154 |
5.1805 |
4.3677 |
3.0907 |
2.5269 |
5.1343 |
6.2944 |
1.7760 |
1.7755 |
| 7.0133 |
5.6720 |
6.7687 |
| H19 |
3.9582 |
5.3138 |
3.5031 |
6.1042 |
2.1833 |
6.4461 |
1.0987 |
5.9184 |
5.5207 |
3.8029 |
4.3389 |
5.8091 |
7.1014 |
2.5112 |
2.5269 |
7.2186 |
5.6647 |
7.0133 |
| 1.7781 |
1.7760 |
| H20 |
2.6720 |
3.9328 |
2.8088 |
4.5005 |
2.1757 |
4.9614 |
1.0977 |
4.7384 |
4.1628 |
3.1310 |
3.8398 |
4.0820 |
5.4924 |
2.5355 |
3.0874 |
5.6647 |
4.2883 |
5.6720 |
1.7781 |
| 1.7755 |
| H21 |
3.3999 |
4.4935 |
2.8282 |
5.4516 |
2.1812 |
6.1935 |
1.1005 |
5.1805 |
4.3677 |
2.6150 |
3.8154 |
5.1343 |
6.2944 |
3.0907 |
2.5269 |
7.0133 |
5.6720 |
6.7687 |
1.7760 |
1.7755 |
|
Maximum atom distance is 7.2186Å
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 |
112.602 |
|
C2 |
C4 |
C6 |
113.416 |
|
C3 |
C5 |
C7 |
113.416 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.841 |
|
O1 |
C2 |
H9 |
109.895 |
|
O1 |
C3 |
H10 |
109.841 |
|
O1 |
C3 |
H11 |
109.895 |
|
C2 |
C4 |
H12 |
108.397 |
|
C2 |
C4 |
H13 |
107.814 |
|
C3 |
C5 |
H14 |
108.397 |
|
C3 |
C5 |
H15 |
107.814 |
|
C4 |
C2 |
H8 |
110.247 |
|
C4 |
C2 |
H9 |
110.453 |
|
C4 |
C6 |
H16 |
111.310 |
|
C4 |
C6 |
H17 |
110.769 |
|
C4 |
C6 |
H18 |
111.039 |
|
C5 |
C3 |
H10 |
110.247 |
|
C5 |
C3 |
H11 |
110.453 |
|
C5 |
C7 |
H19 |
111.310 |
|
C5 |
C7 |
H20 |
110.769 |
|
C5 |
C7 |
H21 |
111.039 |
|
C6 |
C4 |
H12 |
110.128 |
|
C6 |
C4 |
H13 |
110.250 |
|
C7 |
C5 |
H14 |
110.128 |
|
C7 |
C5 |
H15 |
110.250 |
|
H8 |
C2 |
H9 |
107.158 |
|
H10 |
C3 |
H11 |
107.158 |
|
H12 |
C4 |
H13 |
106.574 |
|
H14 |
C5 |
H15 |
106.574 |
|
H16 |
C6 |
H17 |
108.109 |
|
H16 |
C6 |
H18 |
107.714 |
|
H17 |
C6 |
H18 |
107.751 |
|
H19 |
C7 |
H20 |
108.109 |
|
H19 |
C7 |
H21 |
107.714 |
|
H20 |
C7 |
H21 |
107.751 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.