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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 C4H9ClO (1-Chloro-2-ethoxyethane)
1A' CS
1910171554
InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3 INChIKey=GPTVQTPMFOLLOA-UHFFFAOYSA-N
B3PW91/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.3392 |
-0.2883 |
0.0000 |
|
1.1943 |
0.6710 |
0.0000 |
| Cl2 |
-2.7059 |
1.0119 |
0.0000 |
|
2.8840 |
-0.1676 |
0.0000 |
| C3 |
0.0000 |
0.4271 |
0.0000 |
|
0.1261 |
-0.4081 |
0.0000 |
| C4 |
3.2491 |
-1.3744 |
0.0000 |
|
-3.5101 |
0.3536 |
0.0000 |
| C5 |
2.3452 |
-0.1471 |
0.0000 |
|
-2.2840 |
-0.5521 |
0.0000 |
| O6 |
0.9747 |
-0.6469 |
0.0000 |
|
-1.1222 |
0.3302 |
0.0000 |
| H7 |
4.3034 |
-1.0772 |
0.0000 |
|
-4.4296 |
-0.2418 |
0.0000 |
| H8 |
-1.4798 |
-0.8837 |
0.9000 |
|
1.1528 |
1.2813 |
0.9000 |
| H9 |
-1.4798 |
-0.8837 |
-0.9000 |
|
1.1528 |
1.2813 |
-0.9000 |
| H10 |
0.0896 |
1.0630 |
-0.8928 |
|
0.2284 |
-1.0420 |
-0.8928 |
| H11 |
0.0896 |
1.0630 |
0.8928 |
|
0.2284 |
-1.0420 |
0.8928 |
| H12 |
3.0460 |
-1.9802 |
-0.8884 |
|
-3.4949 |
0.9922 |
-0.8884 |
| H13 |
3.0460 |
-1.9802 |
0.8884 |
|
-3.4949 |
0.9922 |
0.8884 |
| H14 |
2.5281 |
0.4739 |
0.8911 |
|
-2.2754 |
-1.1994 |
0.8911 |
| H15 |
2.5281 |
0.4739 |
-0.8911 |
|
-2.2754 |
-1.1994 |
-0.8911 |
Atom - Atom Distances (Å)
| |
C1 |
Cl2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
| 1.8863 |
1.5183 |
4.7152 |
3.6872 |
2.3415 |
5.6975 |
1.0882 |
1.0882 |
2.1598 |
2.1598 |
4.7835 |
4.7835 |
4.0412 |
4.0412 |
| Cl2 |
1.8863 |
| 2.7683 |
6.4153 |
5.1823 |
4.0370 |
7.3139 |
2.4303 |
2.4303 |
2.9350 |
2.9350 |
6.5441 |
6.5441 |
5.3365 |
5.3365 |
| C3 |
1.5183 |
2.7683 |
| 3.7152 |
2.4145 |
1.4503 |
4.5587 |
2.1721 |
2.1721 |
1.0998 |
1.0998 |
3.9828 |
3.9828 |
2.6810 |
2.6810 |
| C4 |
4.7152 |
6.4153 |
3.7152 |
|
1.5243 |
2.3880 |
1.0954 |
4.8387 |
4.8387 |
4.0891 |
4.0891 |
1.0943 |
1.0943 |
2.1749 |
2.1749 |
| C5 |
3.6872 |
5.1823 |
2.4145 |
1.5243 |
|
1.4588 |
2.1678 |
3.9979 |
3.9979 |
2.7110 |
2.7110 |
2.1542 |
2.1542 |
1.1014 |
1.1014 |
| O6 |
2.3415 |
4.0370 |
1.4503 |
2.3880 |
1.4588 |
| 3.3564 |
2.6249 |
2.6249 |
2.1223 |
2.1223 |
2.6187 |
2.6187 |
2.1127 |
2.1127 |
| H7 |
5.6975 |
7.3139 |
4.5587 |
1.0954 |
2.1678 |
3.3564 |
| 5.8559 |
5.8559 |
4.8097 |
4.8097 |
1.7848 |
1.7848 |
2.5202 |
2.5202 |
| H8 |
1.0882 |
2.4303 |
2.1721 |
4.8387 |
3.9979 |
2.6249 |
5.8559 |
| 1.8000 |
3.0768 |
2.5005 |
4.9883 |
4.6567 |
4.2316 |
4.5950 |
| H9 |
1.0882 |
2.4303 |
2.1721 |
4.8387 |
3.9979 |
2.6249 |
5.8559 |
1.8000 |
| 2.5005 |
3.0768 |
4.6567 |
4.9883 |
4.5950 |
4.2316 |
| H10 |
2.1598 |
2.9350 |
1.0998 |
4.0891 |
2.7110 |
2.1223 |
4.8097 |
3.0768 |
2.5005 |
| 1.7857 |
4.2428 |
4.6015 |
3.0783 |
2.5087 |
| H11 |
2.1598 |
2.9350 |
1.0998 |
4.0891 |
2.7110 |
2.1223 |
4.8097 |
2.5005 |
3.0768 |
1.7857 |
| 4.6015 |
4.2428 |
2.5087 |
3.0783 |
| H12 |
4.7835 |
6.5441 |
3.9828 |
1.0943 |
2.1542 |
2.6187 |
1.7848 |
4.9883 |
4.6567 |
4.2428 |
4.6015 |
| 1.7769 |
3.0752 |
2.5081 |
| H13 |
4.7835 |
6.5441 |
3.9828 |
1.0943 |
2.1542 |
2.6187 |
1.7848 |
4.6567 |
4.9883 |
4.6015 |
4.2428 |
1.7769 |
| 2.5081 |
3.0752 |
| H14 |
4.0412 |
5.3365 |
2.6810 |
2.1749 |
1.1014 |
2.1127 |
2.5202 |
4.2316 |
4.5950 |
3.0783 |
2.5087 |
3.0752 |
2.5081 |
| 1.7822 |
| H15 |
4.0412 |
5.3365 |
2.6810 |
2.1749 |
1.1014 |
2.1127 |
2.5202 |
4.5950 |
4.2316 |
2.5087 |
3.0783 |
2.5081 |
3.0752 |
1.7822 |
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Maximum atom distance is 7.3139Å
between atoms Cl2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
O6 |
104.113 |
|
Cl2 |
C1 |
C3 |
108.316 |
|
C3 |
O6 |
C5 |
112.189 |
|
C4 |
C5 |
O6 |
106.333 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H10 |
110.137 |
|
C1 |
C3 |
H11 |
110.137 |
|
Cl2 |
C1 |
H8 |
106.472 |
|
Cl2 |
C1 |
H9 |
106.472 |
|
C3 |
C1 |
H8 |
111.820 |
|
C3 |
C1 |
H9 |
111.820 |
|
C4 |
C5 |
H14 |
110.822 |
|
C4 |
C5 |
H15 |
110.822 |
|
C5 |
C4 |
H7 |
110.624 |
|
C5 |
C4 |
H12 |
109.611 |
|
C5 |
C4 |
H13 |
109.611 |
|
O6 |
C3 |
H10 |
111.926 |
|
O6 |
C3 |
H11 |
111.926 |
|
O6 |
C5 |
H14 |
110.436 |
|
O6 |
C5 |
H15 |
110.436 |
|
H7 |
C4 |
H12 |
109.199 |
|
H7 |
C4 |
H13 |
109.199 |
|
H8 |
C1 |
H9 |
111.592 |
|
H10 |
C3 |
H11 |
108.552 |
|
H12 |
C4 |
H13 |
108.562 |
|
H14 |
C5 |
H15 |
108.011 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.