|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
MP2/CEP-121G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4632 |
0.0031 |
-0.3538 |
|
-0.4659 |
0.0145 |
-0.3498 |
C2 |
-0.7719 |
-0.7232 |
0.2578 |
|
0.7568 |
-0.7415 |
0.2505 |
C3 |
1.7677 |
-0.7732 |
0.0228 |
|
-1.7851 |
-0.7315 |
0.0370 |
C4 |
0.5418 |
1.4939 |
0.1099 |
|
-0.5056 |
1.5060 |
0.1160 |
O5 |
-2.0720 |
-0.1187 |
-0.1679 |
|
2.0671 |
-0.1672 |
-0.1856 |
H6 |
0.3335 |
-0.0178 |
-1.4524 |
|
-0.3461 |
-0.0082 |
-1.4495 |
H7 |
1.7191 |
-1.8212 |
-0.3225 |
|
-1.7642 |
-1.7799 |
-0.3098 |
H8 |
2.6499 |
-0.2996 |
-0.4411 |
|
-2.6598 |
-0.2366 |
-0.4189 |
H9 |
1.9170 |
-0.7757 |
1.1187 |
|
-1.9252 |
-0.7318 |
1.1341 |
H10 |
-0.3284 |
2.0719 |
-0.2465 |
|
0.3750 |
2.0639 |
-0.2471 |
H11 |
0.5820 |
1.5551 |
1.2145 |
|
-0.5349 |
1.5669 |
1.2210 |
H12 |
1.4483 |
1.9777 |
-0.2926 |
|
-1.4038 |
2.0116 |
-0.2783 |
H13 |
-0.8381 |
-1.7577 |
-0.1080 |
|
0.7955 |
-1.7768 |
-0.1170 |
H14 |
-0.7039 |
-0.7283 |
1.3646 |
|
0.6981 |
-0.7463 |
1.3578 |
H15 |
-2.2082 |
0.7422 |
0.2881 |
|
2.2274 |
0.6897 |
0.2701 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
O5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
C1 |
|
1.5579 |
1.5641 |
1.5631 |
2.5448 |
1.1064 |
2.2151 |
2.2093 |
2.2110 |
2.2176 |
2.2095 |
2.2075 |
2.2032 |
2.2022 |
2.8450 |
C2 |
1.5579 |
| 2.5509 |
2.5813 |
1.4956 |
2.1550 |
2.7835 |
3.5180 |
2.8238 |
2.8746 |
2.8176 |
3.5394 |
1.0993 |
1.1089 |
2.0521 |
C3 |
1.5641 |
2.5509 |
| 2.5787 |
3.8997 |
2.1917 |
1.1045 |
1.1035 |
1.1060 |
3.5441 |
2.8718 |
2.7873 |
2.7886 |
2.8127 |
4.2631 |
C4 |
1.5631 |
2.5813 |
2.5787 |
| 3.0838 |
2.1838 |
3.5444 |
2.8220 |
2.8390 |
1.1038 |
1.1070 |
1.1035 |
3.5390 |
2.8397 |
2.8565 |
O5 |
2.5448 |
1.4956 |
3.8997 |
3.0838 |
| 2.7288 |
4.1587 |
4.7332 |
4.2425 |
2.8009 |
3.4287 |
4.0991 |
2.0524 |
2.1428 |
0.9837 |
H6 |
1.1064 |
2.1550 |
2.1917 |
2.1838 |
2.7288 |
| 2.5395 |
2.5431 |
3.1132 |
2.5018 |
3.1061 |
2.5632 |
2.4914 |
3.0848 |
3.1728 |
H7 |
2.2151 |
2.7835 |
1.1045 |
3.5444 |
4.1587 |
2.5395 |
| 1.7877 |
1.7915 |
4.3994 |
3.8801 |
3.8087 |
2.5670 |
3.1483 |
4.7294 |
H8 |
2.2093 |
3.5180 |
1.1035 |
2.8220 |
4.7332 |
2.5431 |
1.7877 |
| 1.7880 |
3.8121 |
3.2337 |
2.5792 |
3.7951 |
3.8330 |
5.0217 |
H9 |
2.2110 |
2.8238 |
1.1060 |
2.8390 |
4.2425 |
3.1132 |
1.7915 |
1.7880 |
| 3.8748 |
2.6878 |
3.1294 |
3.1717 |
2.6328 |
4.4733 |
H10 |
2.2176 |
2.8746 |
3.5441 |
1.1038 |
2.8009 |
2.5018 |
4.3994 |
3.8121 |
3.8748 |
| 1.7972 |
1.7798 |
3.8659 |
3.2523 |
2.3638 |
H11 |
2.2095 |
2.8176 |
2.8718 |
1.1070 |
3.4287 |
3.1061 |
3.8801 |
3.2337 |
2.6878 |
1.7972 |
| 1.7890 |
3.8393 |
2.6248 |
3.0502 |
H12 |
2.2075 |
3.5394 |
2.7873 |
1.1035 |
4.0991 |
2.5632 |
3.8087 |
2.5792 |
3.1294 |
1.7798 |
1.7890 |
| 4.3835 |
3.8341 |
3.9030 |
H13 |
2.2032 |
1.0993 |
2.7886 |
3.5390 |
2.0524 |
2.4914 |
2.5670 |
3.7951 |
3.1717 |
3.8659 |
3.8393 |
4.3835 |
| 1.8018 |
2.8781 |
H14 |
2.2022 |
1.1089 |
2.8127 |
2.8397 |
2.1428 |
3.0848 |
3.1483 |
3.8330 |
2.6328 |
3.2523 |
2.6248 |
3.8341 |
1.8018 |
| 2.3630 |
H15 |
2.8450 |
2.0521 |
4.2631 |
2.8565 |
0.9837 |
3.1728 |
4.7294 |
5.0217 |
4.4733 |
2.3638 |
3.0502 |
3.9030 |
2.8781 |
2.3630 |
|
Maximum atom distance is 5.0217Å
between atoms H8 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O5 |
112.892 |
|
C2 |
C1 |
C3 |
109.591 |
C2 |
C1 |
C4 |
111.598 |
|
C3 |
C1 |
C4 |
111.098 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H13 |
110.844 |
|
C1 |
C2 |
H14 |
110.202 |
C1 |
C3 |
H7 |
111.042 |
|
C1 |
C3 |
H8 |
110.642 |
C1 |
C3 |
H9 |
110.626 |
|
C1 |
C4 |
H10 |
111.344 |
C1 |
C4 |
H11 |
110.521 |
|
C1 |
C4 |
H12 |
110.568 |
C2 |
C1 |
H6 |
106.743 |
|
C2 |
O5 |
H15 |
110.007 |
C3 |
C1 |
H6 |
109.110 |
|
C4 |
C1 |
H6 |
108.570 |
O5 |
C2 |
H13 |
103.492 |
|
O5 |
C2 |
H14 |
109.832 |
H7 |
C3 |
H8 |
108.115 |
|
H7 |
C3 |
H9 |
108.274 |
H8 |
C3 |
H9 |
108.036 |
|
H10 |
C4 |
H11 |
108.767 |
H10 |
C4 |
H12 |
107.472 |
|
H11 |
C4 |
H12 |
108.053 |
H13 |
C2 |
H14 |
109.362 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.