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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 C4H10O (1-Propanol, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4433 |
0.0039 |
-0.3413 |
|
-0.4461 |
0.0146 |
-0.3374 |
| C2 |
-0.7894 |
-0.6765 |
0.2475 |
|
0.7754 |
-0.6951 |
0.2402 |
| C3 |
1.6977 |
-0.7891 |
0.0223 |
|
-1.7156 |
-0.7489 |
0.0368 |
| C4 |
0.5654 |
1.4597 |
0.1069 |
|
-0.5299 |
1.4726 |
0.1127 |
| O5 |
-2.0026 |
-0.1056 |
-0.1634 |
|
1.9980 |
-0.1526 |
-0.1810 |
| H6 |
0.3286 |
-0.0097 |
-1.4215 |
|
-0.3412 |
-0.0010 |
-1.4185 |
| H7 |
1.6319 |
-1.8139 |
-0.3256 |
|
-1.6769 |
-1.7748 |
-0.3122 |
| H8 |
2.5799 |
-0.3448 |
-0.4231 |
|
-2.5909 |
-0.2836 |
-0.4006 |
| H9 |
1.8489 |
-0.8124 |
1.0974 |
|
-1.8578 |
-0.7694 |
1.1132 |
| H10 |
-0.2906 |
2.0493 |
-0.2006 |
|
0.3370 |
2.0420 |
-0.2021 |
| H11 |
0.6546 |
1.5290 |
1.1876 |
|
-0.6080 |
1.5431 |
1.1941 |
| H12 |
1.4441 |
1.9239 |
-0.3251 |
|
-1.4012 |
1.9576 |
-0.3114 |
| H13 |
-0.8237 |
-1.7070 |
-0.0799 |
|
0.7825 |
-1.7259 |
-0.0880 |
| H14 |
-0.7224 |
-0.6844 |
1.3342 |
|
0.7178 |
-0.7022 |
1.3274 |
| H15 |
-2.1324 |
0.7269 |
0.2509 |
|
2.1511 |
0.6763 |
0.2325 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5262 |
1.5279 |
1.5282 |
2.4548 |
1.0863 |
2.1720 |
2.1664 |
2.1706 |
2.1776 |
2.1698 |
2.1653 |
2.1450 |
2.1541 |
2.7400 |
| C2 |
1.5262 |
| 2.4998 |
2.5335 |
1.4023 |
2.1165 |
2.7358 |
3.4513 |
2.7751 |
2.8070 |
2.7988 |
3.4755 |
1.0818 |
1.0888 |
1.9425 |
| C3 |
1.5279 |
2.4998 |
| 2.5193 |
3.7675 |
2.1369 |
1.0843 |
1.0835 |
1.0859 |
3.4727 |
2.7964 |
2.7469 |
2.6852 |
2.7548 |
4.1256 |
| C4 |
1.5282 |
2.5335 |
2.5193 |
| 3.0196 |
2.1334 |
3.4701 |
2.7560 |
2.7912 |
1.0839 |
1.0865 |
1.0837 |
3.4631 |
2.7860 |
2.7992 |
| O5 |
2.4548 |
1.4023 |
3.7675 |
3.0196 |
| 2.6507 |
4.0192 |
4.5961 |
4.1137 |
2.7524 |
3.3997 |
4.0032 |
1.9903 |
2.0534 |
0.9389 |
| H6 |
1.0863 |
2.1165 |
2.1369 |
2.1334 |
2.6507 |
| 2.4809 |
2.4854 |
3.0496 |
2.4725 |
3.0465 |
2.4871 |
2.4512 |
3.0255 |
3.0652 |
| H7 |
2.1720 |
2.7358 |
1.0843 |
3.4701 |
4.0192 |
2.4809 |
| 1.7512 |
1.7536 |
4.3169 |
3.7974 |
3.7426 |
2.4701 |
3.0941 |
4.5780 |
| H8 |
2.1664 |
3.4513 |
1.0835 |
2.7560 |
4.5961 |
2.4854 |
1.7512 |
| 1.7507 |
3.7444 |
3.1324 |
2.5390 |
3.6821 |
3.7562 |
4.8794 |
| H9 |
2.1706 |
2.7751 |
1.0859 |
2.7912 |
4.1137 |
3.0496 |
1.7536 |
1.7507 |
| 3.8015 |
2.6299 |
3.1104 |
3.0543 |
2.5854 |
4.3516 |
| H10 |
2.1776 |
2.8070 |
3.4727 |
1.0839 |
2.7524 |
2.4725 |
4.3169 |
3.7444 |
3.8015 |
| 1.7582 |
1.7437 |
3.7959 |
3.1647 |
2.3119 |
| H11 |
2.1698 |
2.7988 |
2.7964 |
1.0865 |
3.3997 |
3.0465 |
3.7974 |
3.1324 |
2.6299 |
1.7582 |
| 1.7515 |
3.7767 |
2.6109 |
3.0477 |
| H12 |
2.1653 |
3.4755 |
2.7469 |
1.0837 |
4.0032 |
2.4871 |
3.7426 |
2.5390 |
3.1104 |
1.7437 |
1.7515 |
| 4.2880 |
3.7750 |
3.8153 |
| H13 |
2.1450 |
1.0818 |
2.6852 |
3.4631 |
1.9903 |
2.4512 |
2.4701 |
3.6821 |
3.0543 |
3.7959 |
3.7767 |
4.2880 |
| 1.7481 |
2.7832 |
| H14 |
2.1541 |
1.0888 |
2.7548 |
2.7860 |
2.0534 |
3.0255 |
3.0941 |
3.7562 |
2.5854 |
3.1647 |
2.6109 |
3.7750 |
1.7481 |
| 2.2701 |
| H15 |
2.7400 |
1.9425 |
4.1256 |
2.7992 |
0.9389 |
3.0652 |
4.5780 |
4.8794 |
4.3516 |
2.3119 |
3.0477 |
3.8153 |
2.7832 |
2.2701 |
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Maximum atom distance is 4.8794Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.845 |
|
C2 |
C1 |
C3 |
109.871 |
|
C2 |
C1 |
C4 |
112.092 |
|
C3 |
C1 |
C4 |
111.044 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.484 |
|
C1 |
C2 |
H14 |
109.791 |
|
C1 |
C3 |
H7 |
111.367 |
|
C1 |
C3 |
H8 |
110.961 |
|
C1 |
C3 |
H9 |
111.162 |
|
C1 |
C4 |
H10 |
111.829 |
|
C1 |
C4 |
H11 |
111.040 |
|
C1 |
C4 |
H12 |
110.847 |
|
C2 |
C1 |
H6 |
107.017 |
|
C2 |
O5 |
H15 |
110.569 |
|
C3 |
C1 |
H6 |
108.472 |
|
C4 |
C1 |
H6 |
108.183 |
|
O5 |
C2 |
H13 |
105.768 |
|
O5 |
C2 |
H14 |
110.399 |
|
H7 |
C3 |
H8 |
107.765 |
|
H7 |
C3 |
H9 |
107.811 |
|
H8 |
C3 |
H9 |
107.606 |
|
H10 |
C4 |
H11 |
108.205 |
|
H10 |
C4 |
H12 |
107.114 |
|
H11 |
C4 |
H12 |
107.617 |
|
H13 |
C2 |
H14 |
107.282 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.