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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 HCOOC2H5 (Ethyl formate)
1A' CS trans
1910171554
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 INChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N
M06-2X/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1712 |
-0.2734 |
0.0000 |
|
2.1881 |
0.0346 |
0.0000 |
| C2 |
-0.6878 |
-0.5636 |
0.0000 |
|
0.7453 |
0.4851 |
0.0000 |
| O3 |
0.0000 |
0.7035 |
0.0000 |
|
-0.0768 |
-0.6993 |
0.0000 |
| C4 |
1.3331 |
0.6268 |
0.0000 |
|
-1.3936 |
-0.4774 |
0.0000 |
| O5 |
1.9716 |
-0.3917 |
0.0000 |
|
-1.9170 |
0.6047 |
0.0000 |
| H6 |
-2.7293 |
-1.2169 |
0.0000 |
|
2.8459 |
0.9115 |
0.0000 |
| H7 |
-2.4528 |
0.2996 |
0.8906 |
|
2.4054 |
-0.5658 |
0.8906 |
| H8 |
-2.4528 |
0.2996 |
-0.8906 |
|
2.4054 |
-0.5658 |
-0.8906 |
| H9 |
-0.3750 |
-1.1276 |
-0.8870 |
|
0.4959 |
1.0799 |
-0.8870 |
| H10 |
-0.3750 |
-1.1276 |
0.8870 |
|
0.4959 |
1.0799 |
0.8870 |
| H11 |
1.7677 |
1.6399 |
0.0000 |
|
-1.9362 |
-1.4370 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5115 |
2.3808 |
3.6181 |
4.1445 |
1.0962 |
1.0959 |
1.0959 |
2.1778 |
2.1778 |
4.3790 |
| C2 |
1.5115 |
|
1.4417 |
2.3455 |
2.6650 |
2.1434 |
2.1572 |
2.1572 |
1.0967 |
1.0967 |
3.2992 |
| O3 |
2.3808 |
1.4417 |
|
1.3353 |
2.2553 |
3.3372 |
2.6406 |
2.6406 |
2.0689 |
2.0689 |
2.0004 |
| C4 |
3.6181 |
2.3455 |
1.3353 |
|
1.2020 |
4.4612 |
3.9030 |
3.9030 |
2.6043 |
2.6043 |
1.1023 |
| O5 |
4.1445 |
2.6650 |
2.2553 |
1.2020 |
| 4.7728 |
4.5658 |
4.5658 |
2.6143 |
2.6143 |
2.0418 |
| H6 |
1.0962 |
2.1434 |
3.3372 |
4.4612 |
4.7728 |
| 1.7803 |
1.7803 |
2.5175 |
2.5175 |
5.3277 |
| H7 |
1.0959 |
2.1572 |
2.6406 |
3.9030 |
4.5658 |
1.7803 |
| 1.7812 |
3.0845 |
2.5208 |
4.5169 |
| H8 |
1.0959 |
2.1572 |
2.6406 |
3.9030 |
4.5658 |
1.7803 |
1.7812 |
| 2.5208 |
3.0845 |
4.5169 |
| H9 |
2.1778 |
1.0967 |
2.0689 |
2.6043 |
2.6143 |
2.5175 |
3.0845 |
2.5208 |
| 1.7740 |
3.6106 |
| H10 |
2.1778 |
1.0967 |
2.0689 |
2.6043 |
2.6143 |
2.5175 |
2.5208 |
3.0845 |
1.7740 |
| 3.6106 |
| H11 |
4.3790 |
3.2992 |
2.0004 |
1.1023 |
2.0418 |
5.3277 |
4.5169 |
4.5169 |
3.6106 |
3.6106 |
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Maximum atom distance is 5.3277Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.427 |
|
C2 |
O3 |
C4 |
115.205 |
|
O3 |
C4 |
O5 |
125.374 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
112.254 |
|
C1 |
C2 |
H10 |
112.254 |
|
C2 |
C1 |
H6 |
109.538 |
|
C2 |
C1 |
H7 |
110.649 |
|
C2 |
C1 |
H8 |
110.649 |
|
O3 |
C2 |
H9 |
108.413 |
|
O3 |
C2 |
H10 |
108.413 |
|
O3 |
C4 |
H11 |
109.925 |
|
O5 |
C4 |
H11 |
124.701 |
|
H6 |
C1 |
H7 |
108.617 |
|
H6 |
C1 |
H8 |
108.617 |
|
H7 |
C1 |
H8 |
108.718 |
|
H9 |
C2 |
H10 |
107.955 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.