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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 C3H5ClO2 (Carbonochloridic acid, ethyl ester)
1A C1
1910171554
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3 INChIKey=RIFGWPKJUGCATF-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.5645 |
0.6532 |
0.0000 |
|
0.5515 |
-0.6643 |
0.0000 |
| H2 |
1.1864 |
-1.1162 |
-0.8902 |
|
1.2083 |
1.0925 |
-0.8902 |
| H3 |
1.1864 |
-1.1162 |
0.8902 |
|
1.2083 |
1.0925 |
0.8902 |
| C4 |
1.4107 |
-0.5247 |
0.0000 |
|
1.4208 |
0.4966 |
0.0000 |
| H5 |
3.0411 |
0.5765 |
-0.8879 |
|
3.0291 |
-0.6366 |
-0.8879 |
| H6 |
3.5218 |
-0.8824 |
-0.0000 |
|
3.5386 |
0.8124 |
0.0000 |
| H7 |
3.0411 |
0.5765 |
0.8879 |
|
3.0291 |
-0.6366 |
0.8879 |
| C8 |
2.8401 |
-0.0272 |
-0.0000 |
|
2.8401 |
-0.0290 |
-0.0000 |
| O9 |
-1.4286 |
1.6166 |
-0.0000 |
|
-1.4604 |
-1.5880 |
-0.0000 |
| Cl10 |
-1.5308 |
-0.9829 |
0.0000 |
|
-1.5110 |
1.0130 |
0.0000 |
| C11 |
-0.7576 |
0.6372 |
-0.0000 |
|
-0.7701 |
-0.6221 |
-0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
O9 |
Cl10 |
C11 |
| O1 |
| 2.0761 |
2.0761 |
1.4503 |
2.6321 |
3.3322 |
2.6321 |
2.3752 |
2.2138 |
2.6584 |
1.3222 |
| H2 |
2.0761 |
| 1.7804 |
1.0921 |
2.5110 |
2.5102 |
3.0768 |
2.1709 |
3.8858 |
2.8624 |
2.7651 |
| H3 |
2.0761 |
1.7804 |
|
1.0921 |
3.0768 |
2.5102 |
2.5110 |
2.1709 |
3.8858 |
2.8624 |
2.7651 |
| C4 |
1.4503 |
1.0921 |
1.0921 |
| 2.1585 |
2.1412 |
2.1585 |
1.5135 |
3.5562 |
2.9769 |
2.4599 |
| H5 |
2.6321 |
2.5110 |
3.0768 |
2.1585 |
| 1.7741 |
1.7758 |
1.0924 |
4.6743 |
4.9114 |
3.9016 |
| H6 |
3.3322 |
2.5102 |
2.5102 |
2.1412 |
1.7741 |
| 1.7741 |
1.0936 |
5.5454 |
5.0536 |
4.5412 |
| H7 |
2.6321 |
3.0768 |
2.5110 |
2.1585 |
1.7758 |
1.7741 |
|
1.0924 |
4.6743 |
4.9114 |
3.9016 |
| C8 |
2.3752 |
2.1709 |
2.1709 |
1.5135 |
1.0924 |
1.0936 |
1.0924 |
| 4.5743 |
4.4741 |
3.6585 |
| O9 |
2.2138 |
3.8858 |
3.8858 |
3.5562 |
4.6743 |
5.5454 |
4.6743 |
4.5743 |
| 2.6015 |
1.1873 |
| Cl10 |
2.6584 |
2.8624 |
2.8624 |
2.9769 |
4.9114 |
5.0536 |
4.9114 |
4.4741 |
2.6015 |
| 1.7951 |
| C11 |
1.3222 |
2.7651 |
2.7651 |
2.4599 |
3.9016 |
4.5412 |
3.9016 |
3.6585 |
1.1873 |
1.7951 |
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Maximum atom distance is 5.5454Å
between atoms H6 and O9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
C8 |
106.506 |
|
O1 |
C11 |
O9 |
123.722 |
|
O1 |
C11 |
Cl10 |
116.209 |
|
C4 |
O1 |
C11 |
124.998 |
|
O9 |
C11 |
Cl10 |
120.070 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C4 |
H2 |
108.668 |
|
O1 |
C4 |
H3 |
108.668 |
|
H2 |
C4 |
H3 |
109.199 |
|
H2 |
C4 |
C8 |
111.838 |
|
H3 |
C4 |
C8 |
111.838 |
|
C4 |
C8 |
H5 |
110.821 |
|
C4 |
C8 |
H6 |
109.376 |
|
C4 |
C8 |
H7 |
110.821 |
|
H5 |
C8 |
H6 |
108.506 |
|
H5 |
C8 |
H7 |
108.748 |
|
H6 |
C8 |
H7 |
108.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.