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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
QCISD/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4478 |
0.0033 |
-0.3469 |
|
-0.4509 |
0.0143 |
-0.3427 |
| C2 |
-0.7773 |
-0.6924 |
0.2476 |
|
0.7629 |
-0.7110 |
0.2396 |
| C3 |
1.7144 |
-0.7744 |
0.0228 |
|
-1.7321 |
-0.7335 |
0.0380 |
| C4 |
0.5481 |
1.4617 |
0.1074 |
|
-0.5121 |
1.4742 |
0.1141 |
| O5 |
-2.0193 |
-0.1116 |
-0.1603 |
|
2.0145 |
-0.1594 |
-0.1793 |
| H6 |
0.3278 |
-0.0133 |
-1.4357 |
|
-0.3413 |
-0.0037 |
-1.4326 |
| H7 |
1.6583 |
-1.8101 |
-0.3202 |
|
-1.7038 |
-1.7698 |
-0.3066 |
| H8 |
2.5969 |
-0.3170 |
-0.4287 |
|
-2.6076 |
-0.2546 |
-0.4048 |
| H9 |
1.8618 |
-0.7845 |
1.1069 |
|
-1.8695 |
-0.7414 |
1.1234 |
| H10 |
-0.3160 |
2.0473 |
-0.2142 |
|
0.3626 |
2.0395 |
-0.2150 |
| H11 |
0.6206 |
1.5221 |
1.1983 |
|
-0.5731 |
1.5349 |
1.2056 |
| H12 |
1.4365 |
1.9379 |
-0.3122 |
|
-1.3928 |
1.9719 |
-0.2967 |
| H13 |
-0.8215 |
-1.7269 |
-0.0955 |
|
0.7793 |
-1.7458 |
-0.1049 |
| H14 |
-0.7014 |
-0.7050 |
1.3434 |
|
0.6969 |
-0.7232 |
1.3361 |
| H15 |
-2.1065 |
0.7534 |
0.2542 |
|
2.1261 |
0.7027 |
0.2354 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5292 |
1.5316 |
1.5309 |
2.4769 |
1.0956 |
2.1804 |
2.1743 |
2.1755 |
2.1861 |
2.1735 |
2.1729 |
2.1605 |
2.1632 |
2.7292 |
| C2 |
1.5292 |
| 2.5032 |
2.5331 |
1.4305 |
2.1251 |
2.7394 |
3.4617 |
2.7770 |
2.8164 |
2.7860 |
3.4832 |
1.0908 |
1.0985 |
1.9639 |
| C3 |
1.5316 |
2.5032 |
| 2.5235 |
3.7966 |
2.1516 |
1.0925 |
1.0917 |
1.0941 |
3.4844 |
2.8021 |
2.7470 |
2.7115 |
2.7541 |
4.1215 |
| C4 |
1.5309 |
2.5331 |
2.5235 |
| 3.0230 |
2.1460 |
3.4815 |
2.7657 |
2.7875 |
1.0922 |
1.0949 |
1.0918 |
3.4762 |
2.7899 |
2.7513 |
| O5 |
2.4769 |
1.4305 |
3.7966 |
3.0230 |
| 2.6731 |
4.0541 |
4.6286 |
4.1378 |
2.7505 |
3.3888 |
4.0207 |
2.0120 |
2.0857 |
0.9632 |
| H6 |
1.0956 |
2.1251 |
2.1516 |
2.1460 |
2.6731 |
| 2.4987 |
2.5011 |
3.0680 |
2.4804 |
3.0628 |
2.5097 |
2.4604 |
3.0432 |
3.0609 |
| H7 |
2.1804 |
2.7394 |
1.0925 |
3.4815 |
4.0541 |
2.4987 |
| 1.7670 |
1.7691 |
4.3346 |
3.8060 |
3.7546 |
2.4914 |
3.0915 |
4.5907 |
| H8 |
2.1743 |
3.4617 |
1.0917 |
2.7657 |
4.6286 |
2.5011 |
1.7670 |
| 1.7655 |
3.7578 |
3.1519 |
2.5386 |
3.7127 |
3.7643 |
4.8717 |
| H9 |
2.1755 |
2.7770 |
1.0941 |
2.7875 |
4.1378 |
3.0680 |
1.7691 |
1.7655 |
| 3.8087 |
2.6208 |
3.0993 |
3.0877 |
2.5753 |
4.3403 |
| H10 |
2.1861 |
2.8164 |
3.4844 |
1.0922 |
2.7505 |
2.4804 |
4.3346 |
3.7578 |
3.8087 |
| 1.7743 |
1.7586 |
3.8098 |
3.1859 |
2.2582 |
| H11 |
2.1735 |
2.7860 |
2.8021 |
1.0949 |
3.3888 |
3.0628 |
3.8060 |
3.1519 |
2.6208 |
1.7743 |
| 1.7664 |
3.7828 |
2.5940 |
2.9865 |
| H12 |
2.1729 |
3.4832 |
2.7470 |
1.0918 |
4.0207 |
2.5097 |
3.7546 |
2.5386 |
3.0993 |
1.7586 |
1.7664 |
| 4.3100 |
3.7811 |
3.7784 |
| H13 |
2.1605 |
1.0908 |
2.7115 |
3.4762 |
2.0120 |
2.4604 |
2.4914 |
3.7127 |
3.0877 |
3.8098 |
3.7828 |
4.3100 |
| 1.7689 |
2.8152 |
| H14 |
2.1632 |
1.0985 |
2.7541 |
2.7899 |
2.0857 |
3.0432 |
3.0915 |
3.7643 |
2.5753 |
3.1859 |
2.5940 |
3.7811 |
1.7689 |
| 2.2994 |
| H15 |
2.7292 |
1.9639 |
4.1215 |
2.7513 |
0.9632 |
3.0609 |
4.5907 |
4.8717 |
4.3403 |
2.2582 |
2.9865 |
3.7784 |
2.8152 |
2.2994 |
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Maximum atom distance is 4.8717Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O5 |
113.585 |
|
C2 |
C1 |
C3 |
109.741 |
|
C2 |
C1 |
C4 |
111.745 |
|
C3 |
C1 |
C4 |
110.977 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.974 |
|
C1 |
C2 |
H14 |
109.737 |
|
C1 |
C3 |
H7 |
111.293 |
|
C1 |
C3 |
H8 |
110.849 |
|
C1 |
C3 |
H9 |
110.803 |
|
C1 |
C4 |
H10 |
111.815 |
|
C1 |
C4 |
H11 |
110.639 |
|
C1 |
C4 |
H12 |
110.775 |
|
C2 |
C1 |
H6 |
106.960 |
|
C2 |
O5 |
H15 |
108.687 |
|
C3 |
C1 |
H6 |
108.836 |
|
C4 |
C1 |
H6 |
108.451 |
|
O5 |
C2 |
H13 |
105.079 |
|
O5 |
C2 |
H14 |
110.434 |
|
H7 |
C3 |
H8 |
107.997 |
|
H7 |
C3 |
H9 |
108.016 |
|
H8 |
C3 |
H9 |
107.744 |
|
H10 |
C4 |
H11 |
108.436 |
|
H10 |
C4 |
H12 |
107.262 |
|
H11 |
C4 |
H12 |
107.756 |
|
H13 |
C2 |
H14 |
107.797 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.