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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=FULL/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 |
0.1160 |
|
0.1122 |
-0.0292 |
0.0000 |
| C2 |
0.0239 |
1.2299 |
0.9250 |
|
0.8892 |
-0.2558 |
1.2299 |
| C3 |
-0.0239 |
-1.2299 |
0.9250 |
|
0.9013 |
-0.2095 |
-1.2299 |
| C4 |
0.0000 |
2.4157 |
-0.0442 |
|
-0.0428 |
0.0111 |
2.4157 |
| C5 |
0.0000 |
-2.4157 |
-0.0442 |
|
-0.0428 |
0.0111 |
-2.4157 |
| C6 |
-1.2835 |
2.4637 |
-0.9008 |
|
-0.5490 |
1.4688 |
2.4637 |
| C7 |
1.2835 |
-2.4637 |
-0.9008 |
|
-1.1947 |
-1.0157 |
-2.4637 |
| H8 |
-0.8552 |
1.2501 |
1.5948 |
|
1.7587 |
0.4266 |
1.2501 |
| H9 |
0.9337 |
1.2428 |
1.5508 |
|
1.2661 |
-1.2937 |
1.2428 |
| H10 |
0.8552 |
-1.2501 |
1.5948 |
|
1.3285 |
-1.2289 |
-1.2501 |
| H11 |
-0.9337 |
-1.2428 |
1.5508 |
|
1.7358 |
0.5136 |
-1.2428 |
| H12 |
0.8840 |
2.3447 |
-0.6950 |
|
-0.8949 |
-0.6808 |
2.3447 |
| H13 |
0.1011 |
3.3439 |
0.5423 |
|
0.4995 |
-0.2342 |
3.3439 |
| H14 |
-0.8840 |
-2.3447 |
-0.6950 |
|
-0.4503 |
1.0303 |
-2.3447 |
| H15 |
-0.1011 |
-3.3439 |
0.5423 |
|
0.5503 |
-0.0386 |
-3.3439 |
| H16 |
-1.2631 |
3.3186 |
-1.5908 |
|
-1.2220 |
1.6226 |
3.3186 |
| H17 |
-1.3798 |
1.5409 |
-1.4843 |
|
-1.0896 |
1.7088 |
1.5409 |
| H18 |
-2.1737 |
2.5629 |
-0.2618 |
|
0.2933 |
2.1697 |
2.5629 |
| H19 |
1.2631 |
-3.3186 |
-1.5908 |
|
-1.8573 |
-0.8224 |
-3.3186 |
| H20 |
1.3798 |
-1.5409 |
-1.4843 |
|
-1.7836 |
-0.9621 |
-1.5409 |
| H21 |
2.1737 |
-2.5629 |
-0.2618 |
|
-0.8001 |
-2.0380 |
-2.5629 |
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 |
|
1.4723 |
1.4723 |
2.4210 |
2.4210 |
2.9582 |
2.9582 |
2.1169 |
2.1154 |
2.1169 |
2.1154 |
2.6337 |
3.3724 |
2.6337 |
3.3724 |
3.9397 |
2.6152 |
3.3817 |
3.9397 |
2.6152 |
3.3817 |
| C2 |
1.4723 |
| 2.4602 |
1.5317 |
3.7723 |
2.5623 |
4.3085 |
1.1055 |
1.1043 |
2.7000 |
2.7245 |
2.1463 |
2.1497 |
4.0281 |
4.5914 |
3.5140 |
2.8057 |
2.8311 |
5.3435 |
3.9141 |
4.5183 |
| C3 |
1.4723 |
2.4602 |
| 3.7723 |
1.5317 |
4.3085 |
2.5623 |
2.7000 |
2.7245 |
1.1055 |
1.1043 |
4.0281 |
4.5914 |
2.1463 |
2.1497 |
5.3435 |
3.9141 |
4.5183 |
3.5140 |
2.8057 |
2.8311 |
| C4 |
2.4210 |
1.5317 |
3.7723 |
| 4.8314 |
1.5439 |
5.1176 |
2.1855 |
2.1889 |
4.1056 |
4.0988 |
1.1000 |
1.1026 |
4.8853 |
5.7902 |
2.1915 |
2.1779 |
2.1895 |
6.0720 |
4.4309 |
5.4368 |
| C5 |
2.4210 |
3.7723 |
1.5317 |
4.8314 |
| 5.1176 |
1.5439 |
4.1056 |
4.0988 |
2.1855 |
2.1889 |
4.8853 |
5.7902 |
1.1000 |
1.1026 |
6.0720 |
4.4309 |
5.4368 |
2.1915 |
2.1779 |
2.1895 |
| C6 |
2.9582 |
2.5623 |
4.3085 |
1.5439 |
5.1176 |
| 5.5560 |
2.8079 |
3.5238 |
4.9594 |
4.4577 |
2.1805 |
2.1850 |
4.8294 |
6.0999 |
1.0987 |
1.0961 |
1.1003 |
6.3558 |
4.8447 |
6.1342 |
| C7 |
2.9582 |
4.3085 |
2.5623 |
5.1176 |
1.5439 |
5.5560 |
| 4.9594 |
4.4577 |
2.8079 |
3.5238 |
4.8294 |
6.0999 |
2.1805 |
2.1850 |
6.3558 |
4.8447 |
6.1342 |
1.0987 |
1.0961 |
1.1003 |
| H8 |
2.1169 |
1.1055 |
2.7000 |
2.1855 |
4.1056 |
2.8079 |
4.9594 |
| 1.7895 |
3.0293 |
2.4945 |
3.0767 |
2.5310 |
4.2623 |
4.7730 |
3.8201 |
3.1370 |
2.6285 |
5.9589 |
4.7187 |
5.2116 |
| H9 |
2.1154 |
1.1043 |
2.7245 |
2.1889 |
4.0988 |
3.5238 |
4.4577 |
1.7895 |
| 2.4945 |
3.1089 |
2.5020 |
2.4748 |
4.6062 |
4.8088 |
4.3594 |
3.8279 |
3.8320 |
5.5483 |
4.1424 |
4.3939 |
| H10 |
2.1169 |
2.7000 |
1.1055 |
4.1056 |
2.1855 |
4.9594 |
2.8079 |
3.0293 |
2.4945 |
| 1.7895 |
4.2623 |
4.7730 |
3.0767 |
2.5310 |
5.9589 |
4.7187 |
5.2116 |
3.8201 |
3.1370 |
2.6285 |
| H11 |
2.1154 |
2.7245 |
1.1043 |
4.0988 |
2.1889 |
4.4577 |
3.5238 |
2.4945 |
3.1089 |
1.7895 |
| 4.6062 |
4.8088 |
2.5020 |
2.4748 |
5.5483 |
4.1424 |
4.3939 |
4.3594 |
3.8279 |
3.8320 |
| H12 |
2.6337 |
2.1463 |
4.0281 |
1.1000 |
4.8853 |
2.1805 |
4.8294 |
3.0767 |
2.5020 |
4.2623 |
4.6062 |
| 1.7726 |
5.0116 |
5.9043 |
2.5221 |
2.5286 |
3.0959 |
5.7462 |
3.9958 |
5.0927 |
| H13 |
3.3724 |
2.1497 |
4.5914 |
1.1026 |
5.7902 |
2.1850 |
6.0999 |
2.5310 |
2.4748 |
4.7730 |
4.8088 |
1.7726 |
| 5.9043 |
6.6908 |
2.5322 |
3.0905 |
2.5359 |
7.0914 |
5.4409 |
6.3113 |
| H14 |
2.6337 |
4.0281 |
2.1463 |
4.8853 |
1.1000 |
4.8294 |
2.1805 |
4.2623 |
4.6062 |
3.0767 |
2.5020 |
5.0116 |
5.9043 |
| 1.7726 |
5.7462 |
3.9958 |
5.0927 |
2.5221 |
2.5286 |
3.0959 |
| H15 |
3.3724 |
4.5914 |
2.1497 |
5.7902 |
1.1026 |
6.0999 |
2.1850 |
4.7730 |
4.8088 |
2.5310 |
2.4748 |
5.9043 |
6.6908 |
1.7726 |
| 7.0914 |
5.4409 |
6.3113 |
2.5322 |
3.0905 |
2.5359 |
| H16 |
3.9397 |
3.5140 |
5.3435 |
2.1915 |
6.0720 |
1.0987 |
6.3558 |
3.8201 |
4.3594 |
5.9589 |
5.5483 |
2.5221 |
2.5322 |
5.7462 |
7.0914 |
| 1.7847 |
1.7794 |
7.1016 |
5.5327 |
6.9404 |
| H17 |
2.6152 |
2.8057 |
3.9141 |
2.1779 |
4.4309 |
1.0961 |
4.8447 |
3.1370 |
3.8279 |
4.7187 |
4.1424 |
2.5286 |
3.0905 |
3.9958 |
5.4409 |
1.7847 |
| 1.7803 |
5.5327 |
4.1367 |
5.5644 |
| H18 |
3.3817 |
2.8311 |
4.5183 |
2.1895 |
5.4368 |
1.1003 |
6.1342 |
2.6285 |
3.8320 |
5.2116 |
4.3939 |
3.0959 |
2.5359 |
5.0927 |
6.3113 |
1.7794 |
1.7803 |
| 6.9404 |
5.5644 |
6.7212 |
| H19 |
3.9397 |
5.3435 |
3.5140 |
6.0720 |
2.1915 |
6.3558 |
1.0987 |
5.9589 |
5.5483 |
3.8201 |
4.3594 |
5.7462 |
7.0914 |
2.5221 |
2.5322 |
7.1016 |
5.5327 |
6.9404 |
| 1.7847 |
1.7794 |
| H20 |
2.6152 |
3.9141 |
2.8057 |
4.4309 |
2.1779 |
4.8447 |
1.0961 |
4.7187 |
4.1424 |
3.1370 |
3.8279 |
3.9958 |
5.4409 |
2.5286 |
3.0905 |
5.5327 |
4.1367 |
5.5644 |
1.7847 |
| 1.7803 |
| H21 |
3.3817 |
4.5183 |
2.8311 |
5.4368 |
2.1895 |
6.1342 |
1.1003 |
5.2116 |
4.3939 |
2.6285 |
3.8320 |
5.0927 |
6.3113 |
3.0959 |
2.5359 |
6.9404 |
5.5644 |
6.7212 |
1.7794 |
1.7803 |
|
Maximum atom distance is 7.1016Å
between atoms H16 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C4 |
107.384 |
|
O1 |
C3 |
C5 |
107.384 |
|
C2 |
O1 |
C3 |
113.335 |
|
C2 |
C4 |
C6 |
112.839 |
|
C3 |
C5 |
C7 |
112.839 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
109.595 |
|
O1 |
C2 |
H9 |
109.546 |
|
O1 |
C3 |
H10 |
109.595 |
|
O1 |
C3 |
H11 |
109.546 |
|
C2 |
C4 |
H12 |
108.168 |
|
C2 |
C4 |
H13 |
108.282 |
|
C3 |
C5 |
H14 |
108.168 |
|
C3 |
C5 |
H15 |
108.282 |
|
C4 |
C2 |
H8 |
110.903 |
|
C4 |
C2 |
H9 |
111.245 |
|
C4 |
C6 |
H16 |
110.930 |
|
C4 |
C6 |
H17 |
110.013 |
|
C4 |
C6 |
H18 |
110.682 |
|
C5 |
C3 |
H10 |
110.903 |
|
C5 |
C3 |
H11 |
111.245 |
|
C5 |
C7 |
H19 |
110.930 |
|
C5 |
C7 |
H20 |
110.013 |
|
C5 |
C7 |
H21 |
110.682 |
|
C6 |
C4 |
H12 |
109.989 |
|
C6 |
C4 |
H13 |
110.193 |
|
C7 |
C5 |
H14 |
109.989 |
|
C7 |
C5 |
H15 |
110.193 |
|
H8 |
C2 |
H9 |
108.156 |
|
H10 |
C3 |
H11 |
108.156 |
|
H12 |
C4 |
H13 |
107.182 |
|
H14 |
C5 |
H15 |
107.182 |
|
H16 |
C6 |
H17 |
108.806 |
|
H16 |
C6 |
H18 |
108.034 |
|
H17 |
C6 |
H18 |
108.300 |
|
H19 |
C7 |
H20 |
108.806 |
|
H19 |
C7 |
H21 |
108.034 |
|
H20 |
C7 |
H21 |
108.300 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.