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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 C3H8O2 (Hydroperoxide, 1-methylethyl)
1A C1
1910171554
InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3 INChIKey=SGJUFIMCHSLMRJ-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-1.8845 |
-0.1986 |
-0.1850 |
|
1.8718 |
-0.2819 |
-0.2050 |
| H2 |
-2.2394 |
0.2012 |
0.6230 |
|
2.2514 |
0.0887 |
0.6057 |
| O3 |
-0.6392 |
-0.7131 |
0.3071 |
|
0.6083 |
-0.7463 |
0.2905 |
| C4 |
1.6654 |
-0.7408 |
0.0346 |
|
-1.6973 |
-0.6641 |
0.0385 |
| H5 |
1.8221 |
-0.7163 |
1.1159 |
|
-1.8437 |
-0.6493 |
1.1213 |
| H6 |
1.5982 |
-1.7828 |
-0.2822 |
|
-1.6808 |
-1.7031 |
-0.2946 |
| H7 |
2.5311 |
-0.2831 |
-0.4486 |
|
-2.5451 |
-0.1598 |
-0.4299 |
| C8 |
0.4233 |
1.4651 |
0.1021 |
|
-0.3546 |
1.4812 |
0.1280 |
| H9 |
0.6025 |
1.5364 |
1.1788 |
|
-0.5213 |
1.5439 |
1.2072 |
| H10 |
1.2130 |
2.0154 |
-0.4151 |
|
-1.1224 |
2.0751 |
-0.3736 |
| H11 |
-0.5298 |
1.9431 |
-0.1311 |
|
0.6174 |
1.9185 |
-0.1066 |
| C12 |
0.4039 |
0.0134 |
-0.3366 |
|
-0.4056 |
0.0371 |
-0.3327 |
| H13 |
0.2372 |
-0.0461 |
-1.4186 |
|
-0.2509 |
-0.0132 |
-1.4169 |
Atom - Atom Distances (Å)
| |
O1 |
H2 |
O3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
H11 |
C12 |
H13 |
| O1 |
|
0.9689 |
1.4344 |
3.5978 |
3.9622 |
3.8273 |
4.4242 |
2.8594 |
3.3249 |
3.8143 |
2.5348 |
2.3032 |
2.4590 |
| H2 |
0.9689 |
| 1.8698 |
4.0596 |
4.1929 |
4.4139 |
4.9132 |
2.9930 |
3.1886 |
4.0358 |
2.5545 |
2.8183 |
3.2191 |
| O3 |
1.4344 |
1.8698 |
| 2.3208 |
2.5908 |
2.5491 |
3.2873 |
2.4321 |
2.7132 |
3.3759 |
2.6942 |
1.4248 |
2.0472 |
| C4 |
3.5978 |
4.0596 |
2.3208 |
|
1.0928 |
1.0912 |
1.0919 |
2.5324 |
2.7612 |
2.8291 |
3.4712 |
1.5159 |
2.1527 |
| H5 |
3.9622 |
4.1929 |
2.5908 |
1.0928 |
| 1.7726 |
1.7714 |
2.7826 |
2.5624 |
3.1902 |
3.7628 |
2.1572 |
3.0634 |
| H6 |
3.8273 |
4.4139 |
2.5491 |
1.0912 |
1.7726 |
| 1.7740 |
3.4752 |
3.7607 |
3.8201 |
4.2934 |
2.1577 |
2.4819 |
| H7 |
4.4242 |
4.9132 |
3.2873 |
1.0919 |
1.7714 |
1.7740 |
| 2.7932 |
3.1110 |
2.6499 |
3.7981 |
2.1507 |
2.5017 |
| C8 |
2.8594 |
2.9930 |
2.4321 |
2.5324 |
2.7826 |
3.4752 |
2.7932 |
|
1.0938 |
1.0927 |
1.0914 |
1.5166 |
2.1519 |
| H9 |
3.3249 |
3.1886 |
2.7132 |
2.7612 |
2.5624 |
3.7607 |
3.1110 |
1.0938 |
| 1.7727 |
1.7785 |
2.1576 |
3.0633 |
| H10 |
3.8143 |
4.0358 |
3.3759 |
2.8291 |
3.1902 |
3.8201 |
2.6499 |
1.0927 |
1.7727 |
| 1.7672 |
2.1608 |
2.4918 |
| H11 |
2.5348 |
2.5545 |
2.6942 |
3.4712 |
3.7628 |
4.2934 |
3.7981 |
1.0914 |
1.7785 |
1.7672 |
| 2.1535 |
2.4905 |
| C12 |
2.3032 |
2.8183 |
1.4248 |
1.5159 |
2.1572 |
2.1577 |
2.1507 |
1.5166 |
2.1576 |
2.1608 |
2.1535 |
|
1.0964 |
| H13 |
2.4590 |
3.2191 |
2.0472 |
2.1527 |
3.0634 |
2.4819 |
2.5017 |
2.1519 |
3.0633 |
2.4918 |
2.4905 |
1.0964 |
|
Maximum atom distance is 4.9132Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O3 |
C12 |
107.321 |
|
O3 |
C12 |
C4 |
104.180 |
|
O3 |
C12 |
C8 |
111.514 |
|
C4 |
C12 |
C8 |
113.248 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
O1 |
O3 |
100.361 |
|
O3 |
C12 |
H13 |
107.872 |
|
C4 |
C12 |
H13 |
109.946 |
|
H5 |
C4 |
H6 |
108.509 |
|
H5 |
C4 |
H7 |
108.348 |
|
H5 |
C4 |
C12 |
110.516 |
|
H6 |
C4 |
H7 |
108.698 |
|
H6 |
C4 |
C12 |
110.656 |
|
H7 |
C4 |
C12 |
110.052 |
|
C8 |
C12 |
H13 |
109.837 |
|
H9 |
C8 |
H10 |
108.340 |
|
H9 |
C8 |
H11 |
108.957 |
|
H9 |
C8 |
C12 |
110.439 |
|
H10 |
C8 |
H11 |
108.020 |
|
H10 |
C8 |
C12 |
110.759 |
|
H11 |
C8 |
C12 |
110.256 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.