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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
MP3=FULL/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7112 |
-0.2480 |
-0.2914 |
|
-1.7129 |
-0.1410 |
0.3473 |
| C2 |
0.5369 |
0.5229 |
0.3033 |
|
-0.5343 |
0.4027 |
-0.4539 |
| C3 |
-0.7129 |
-0.2945 |
0.3388 |
|
0.7131 |
-0.3871 |
-0.2267 |
| C4 |
-1.8450 |
0.0170 |
-0.2762 |
|
1.8442 |
0.0991 |
0.2645 |
| H5 |
-0.6630 |
-1.2139 |
0.9068 |
|
0.6622 |
-1.4380 |
-0.4786 |
| H6 |
1.5021 |
-0.5297 |
-1.3205 |
|
-1.5081 |
-0.0869 |
1.4137 |
| H7 |
2.6182 |
0.3509 |
-0.2769 |
|
-2.6180 |
0.4249 |
0.1424 |
| H8 |
1.8997 |
-1.1591 |
0.2729 |
|
-1.9024 |
-1.1826 |
0.0958 |
| H9 |
0.7918 |
0.8328 |
1.3171 |
|
-0.7849 |
0.3802 |
-1.5148 |
| H10 |
0.3568 |
1.4301 |
-0.2716 |
|
-0.3532 |
1.4439 |
-0.1911 |
| H11 |
-1.9346 |
0.9246 |
-0.8536 |
|
1.9347 |
1.1416 |
0.5293 |
| H12 |
-2.7120 |
-0.6207 |
-0.2213 |
|
2.7093 |
-0.5254 |
0.4156 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5253 |
2.5051 |
3.5661 |
2.8294 |
1.0872 |
1.0870 |
1.0882 |
2.1449 |
2.1565 |
3.8708 |
4.4394 |
| C2 |
1.5253 |
|
1.4938 |
2.5031 |
2.1955 |
2.1624 |
2.1675 |
2.1650 |
1.0904 |
1.0890 |
2.7583 |
3.4841 |
| C3 |
2.5051 |
1.4938 |
|
1.3255 |
1.0819 |
2.7775 |
3.4484 |
2.7527 |
2.1194 |
2.1192 |
2.0977 |
2.1016 |
| C4 |
3.5661 |
2.5031 |
1.3255 |
| 2.0765 |
3.5487 |
4.4757 |
3.9633 |
3.1870 |
2.6162 |
1.0794 |
1.0776 |
| H5 |
2.8294 |
2.1955 |
1.0819 |
2.0765 |
| 3.1807 |
3.8231 |
2.6405 |
2.5443 |
3.0690 |
3.0478 |
2.4131 |
| H6 |
1.0872 |
2.1624 |
2.7775 |
3.5487 |
3.1807 |
| 1.7635 |
1.7587 |
3.0525 |
2.5005 |
3.7609 |
4.3561 |
| H7 |
1.0870 |
2.1675 |
3.4484 |
4.4757 |
3.8231 |
1.7635 |
| 1.7603 |
2.4716 |
2.5057 |
4.6249 |
5.4183 |
| H8 |
1.0882 |
2.1650 |
2.7527 |
3.9633 |
2.6405 |
1.7587 |
1.7603 |
| 2.5071 |
3.0628 |
4.5069 |
4.6692 |
| H9 |
2.1449 |
1.0904 |
2.1194 |
3.1870 |
2.5443 |
3.0525 |
2.4716 |
2.5071 |
| 1.7522 |
3.4862 |
4.0934 |
| H10 |
2.1565 |
1.0890 |
2.1192 |
2.6162 |
3.0690 |
2.5005 |
2.5057 |
3.0628 |
1.7522 |
| 2.4176 |
3.6913 |
| H11 |
3.8708 |
2.7583 |
2.0977 |
1.0794 |
3.0478 |
3.7609 |
4.6249 |
4.5069 |
3.4862 |
2.4176 |
| 1.8417 |
| H12 |
4.4394 |
3.4841 |
2.1016 |
1.0776 |
2.4131 |
4.3561 |
5.4183 |
4.6692 |
4.0934 |
3.6913 |
1.8417 |
|
Maximum atom distance is 5.4183Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.139 |
|
C2 |
C3 |
C4 |
125.101 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.038 |
|
C1 |
C2 |
H10 |
110.031 |
|
C2 |
C1 |
H6 |
110.605 |
|
C2 |
C1 |
H7 |
111.025 |
|
C2 |
C1 |
H8 |
110.755 |
|
C2 |
C3 |
H5 |
116.034 |
|
C3 |
C2 |
H9 |
109.207 |
|
C3 |
C2 |
H10 |
109.264 |
|
C3 |
C4 |
H11 |
121.109 |
|
C3 |
C4 |
H12 |
121.632 |
|
C4 |
C3 |
H5 |
118.861 |
|
H6 |
C1 |
H7 |
108.408 |
|
H6 |
C1 |
H8 |
107.887 |
|
H7 |
C1 |
H8 |
108.050 |
|
H9 |
C2 |
H10 |
107.024 |
|
H11 |
C4 |
H12 |
117.259 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.