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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
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4502 |
0.0048 |
-0.3472 |
|
-0.4527 |
0.0159 |
-0.3437 |
| C2 |
-0.7831 |
-0.6836 |
0.2503 |
|
0.7682 |
-0.7025 |
0.2441 |
| C3 |
1.7110 |
-0.7863 |
0.0198 |
|
-1.7294 |
-0.7445 |
0.0332 |
| C4 |
0.5619 |
1.4634 |
0.1087 |
|
-0.5253 |
1.4766 |
0.1133 |
| O5 |
-2.0322 |
-0.1129 |
-0.1574 |
|
2.0275 |
-0.1621 |
-0.1734 |
| H6 |
0.3305 |
-0.0098 |
-1.4390 |
|
-0.3419 |
-0.0013 |
-1.4364 |
| H7 |
1.6485 |
-1.8229 |
-0.3288 |
|
-1.6948 |
-1.7822 |
-0.3160 |
| H8 |
2.6020 |
-0.3336 |
-0.4271 |
|
-2.6126 |
-0.2702 |
-0.4066 |
| H9 |
1.8579 |
-0.8053 |
1.1068 |
|
-1.8682 |
-0.7603 |
1.1212 |
| H10 |
-0.3077 |
2.0561 |
-0.1968 |
|
0.3560 |
2.0481 |
-0.1989 |
| H11 |
0.6523 |
1.5234 |
1.2010 |
|
-0.6056 |
1.5384 |
1.2063 |
| H12 |
1.4459 |
1.9427 |
-0.3245 |
|
-1.4008 |
1.9774 |
-0.3129 |
| H13 |
-0.8228 |
-1.7259 |
-0.0826 |
|
0.7799 |
-1.7454 |
-0.0893 |
| H14 |
-0.7010 |
-0.6895 |
1.3507 |
|
0.6946 |
-0.7068 |
1.3450 |
| H15 |
-2.0879 |
0.7774 |
0.2098 |
|
2.1078 |
0.7264 |
0.1934 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5336 |
1.5330 |
1.5323 |
2.4924 |
1.0984 |
2.1856 |
2.1797 |
2.1799 |
2.1920 |
2.1780 |
2.1789 |
2.1647 |
2.1657 |
2.7109 |
| C2 |
1.5336 |
| 2.5068 |
2.5375 |
1.4325 |
2.1326 |
2.7470 |
3.4699 |
2.7791 |
2.8164 |
2.7991 |
3.4924 |
1.0949 |
1.1034 |
1.9593 |
| C3 |
1.5330 |
2.5068 |
| 2.5277 |
3.8074 |
2.1533 |
1.0955 |
1.0947 |
1.0970 |
3.4930 |
2.8019 |
2.7634 |
2.7043 |
2.7565 |
4.1125 |
| C4 |
1.5323 |
2.5375 |
2.5277 |
| 3.0471 |
2.1493 |
3.4889 |
2.7710 |
2.7969 |
1.0958 |
1.0977 |
1.0949 |
3.4822 |
2.7879 |
2.7391 |
| O5 |
2.4924 |
1.4325 |
3.8074 |
3.0471 |
| 2.6899 |
4.0621 |
4.6473 |
4.1486 |
2.7712 |
3.4248 |
4.0436 |
2.0175 |
2.0926 |
0.9646 |
| H6 |
1.0984 |
2.1326 |
2.1533 |
2.1493 |
2.6899 |
| 2.5014 |
2.5077 |
3.0736 |
2.4937 |
3.0699 |
2.5097 |
2.4729 |
3.0509 |
3.0310 |
| H7 |
2.1856 |
2.7470 |
1.0955 |
3.4889 |
4.0621 |
2.5014 |
| 1.7711 |
1.7721 |
4.3463 |
3.8118 |
3.7711 |
2.4854 |
3.1024 |
4.5839 |
| H8 |
2.1797 |
3.4699 |
1.0947 |
2.7710 |
4.6473 |
2.5077 |
1.7711 |
| 1.7688 |
3.7722 |
3.1465 |
2.5551 |
3.7130 |
3.7678 |
4.8616 |
| H9 |
2.1799 |
2.7791 |
1.0970 |
2.7969 |
4.1486 |
3.0736 |
1.7721 |
1.7688 |
| 3.8179 |
2.6239 |
3.1257 |
3.0738 |
2.5731 |
4.3450 |
| H10 |
2.1920 |
2.8164 |
3.4930 |
1.0958 |
2.7712 |
2.4937 |
4.3463 |
3.7722 |
3.8179 |
| 1.7774 |
1.7619 |
3.8186 |
3.1761 |
2.2292 |
| H11 |
2.1780 |
2.7991 |
2.8019 |
1.0977 |
3.4248 |
3.0699 |
3.8118 |
3.1465 |
2.6239 |
1.7774 |
| 1.7700 |
3.7923 |
2.5982 |
3.0080 |
| H12 |
2.1789 |
3.4924 |
2.7634 |
1.0949 |
4.0436 |
2.5097 |
3.7711 |
2.5551 |
3.1257 |
1.7619 |
1.7700 |
| 4.3202 |
3.7873 |
3.7592 |
| H13 |
2.1647 |
1.0949 |
2.7043 |
3.4822 |
2.0175 |
2.4729 |
2.4854 |
3.7130 |
3.0738 |
3.8186 |
3.7923 |
4.3202 |
| 1.7729 |
2.8201 |
| H14 |
2.1657 |
1.1034 |
2.7565 |
2.7879 |
2.0926 |
3.0509 |
3.1024 |
3.7678 |
2.5731 |
3.1761 |
2.5982 |
3.7873 |
1.7729 |
| 2.3189 |
| H15 |
2.7109 |
1.9593 |
4.1125 |
2.7391 |
0.9646 |
3.0310 |
4.5839 |
4.8616 |
4.3450 |
2.2292 |
3.0080 |
3.7592 |
2.8201 |
2.3189 |
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Maximum atom distance is 4.8616Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
114.294 |
|
C2 |
C1 |
C3 |
109.661 |
|
C2 |
C1 |
C4 |
111.716 |
|
C3 |
C1 |
C4 |
111.100 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.753 |
|
C1 |
C2 |
H14 |
109.334 |
|
C1 |
C3 |
H7 |
111.421 |
|
C1 |
C3 |
H8 |
110.995 |
|
C1 |
C3 |
H9 |
110.875 |
|
C1 |
C4 |
H10 |
111.964 |
|
C1 |
C4 |
H11 |
110.736 |
|
C1 |
C4 |
H12 |
110.967 |
|
C2 |
C1 |
H6 |
107.078 |
|
C2 |
O5 |
H15 |
108.045 |
|
C3 |
C1 |
H6 |
108.707 |
|
C4 |
C1 |
H6 |
108.443 |
|
O5 |
C2 |
H13 |
105.140 |
|
O5 |
C2 |
H14 |
110.541 |
|
H7 |
C3 |
H8 |
107.929 |
|
H7 |
C3 |
H9 |
107.847 |
|
H8 |
C3 |
H9 |
107.614 |
|
H10 |
C4 |
H11 |
108.254 |
|
H10 |
C4 |
H12 |
107.075 |
|
H11 |
C4 |
H12 |
107.662 |
|
H13 |
C2 |
H14 |
107.508 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.