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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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)
1A C1
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3 INChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N
MP3=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7858 |
0.8216 |
0.1305 |
|
0.8049 |
0.8125 |
0.0393 |
| C2 |
0.5163 |
0.1503 |
0.4524 |
|
-0.5097 |
0.2092 |
0.4362 |
| C3 |
1.6097 |
0.2565 |
-0.3210 |
|
-1.6057 |
0.2581 |
-0.3393 |
| C4 |
2.9393 |
-0.3840 |
-0.0173 |
|
-2.9472 |
-0.3160 |
0.0364 |
| Cl5 |
-2.1059 |
-0.3945 |
-0.1129 |
|
2.0957 |
-0.4525 |
-0.0798 |
| H6 |
-1.1243 |
1.4697 |
0.9514 |
|
1.1634 |
1.5359 |
0.7854 |
| H7 |
-0.7174 |
1.4126 |
-0.7930 |
|
0.7434 |
1.3039 |
-0.9412 |
| H8 |
0.5457 |
-0.4428 |
1.3743 |
|
-0.5461 |
-0.2824 |
1.4159 |
| H9 |
1.5478 |
0.8471 |
-1.2452 |
|
-1.5369 |
0.7461 |
-1.3211 |
| H10 |
2.9016 |
-0.9575 |
0.9221 |
|
-2.9159 |
-0.7877 |
1.0311 |
| H11 |
3.2375 |
-1.0678 |
-0.8304 |
|
-3.2662 |
-1.0749 |
-0.6984 |
| H12 |
3.7317 |
0.3786 |
0.0723 |
|
-3.7217 |
0.4699 |
0.0482 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
Cl5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4999 |
2.5023 |
3.9181 |
1.8113 |
1.0993 |
1.0986 |
2.2178 |
2.7091 |
4.1699 |
4.5475 |
4.5395 |
| C2 |
1.4999 |
|
1.3435 |
2.5253 |
2.7372 |
2.1637 |
2.1602 |
1.0966 |
2.1051 |
2.6716 |
3.2457 |
3.2458 |
| C3 |
2.5023 |
1.3435 |
|
1.5067 |
3.7780 |
3.2505 |
2.6410 |
2.1203 |
1.0985 |
2.1652 |
2.1594 |
2.1616 |
| C4 |
3.9181 |
2.5253 |
1.5067 |
| 5.0461 |
4.5703 |
4.1474 |
2.7694 |
2.2270 |
1.1013 |
1.1034 |
1.1035 |
| Cl5 |
1.8113 |
2.7372 |
3.7780 |
5.0461 |
| 2.3604 |
2.3782 |
3.0406 |
4.0216 |
5.1442 |
5.4332 |
5.8915 |
| H6 |
1.0993 |
2.1637 |
3.2505 |
4.5703 |
2.3604 |
| 1.7921 |
2.5741 |
3.5147 |
4.7011 |
5.3516 |
5.0541 |
| H7 |
1.0986 |
2.1602 |
2.6410 |
4.1474 |
2.3782 |
1.7921 |
| 3.1201 |
2.3781 |
4.6536 |
4.6685 |
4.6489 |
| H8 |
2.2178 |
1.0966 |
2.1203 |
2.7694 |
3.0406 |
2.5741 |
3.1201 |
| 3.0871 |
2.4534 |
3.5351 |
3.5385 |
| H9 |
2.7091 |
2.1051 |
1.0985 |
2.2270 |
4.0216 |
3.5147 |
2.3781 |
3.0871 |
| 3.1284 |
2.5873 |
2.5932 |
| H10 |
4.1699 |
2.6716 |
2.1652 |
1.1013 |
5.1442 |
4.7011 |
4.6536 |
2.4534 |
3.1284 |
| 1.7878 |
1.7879 |
| H11 |
4.5475 |
3.2457 |
2.1594 |
1.1034 |
5.4332 |
5.3516 |
4.6685 |
3.5351 |
2.5873 |
1.7878 |
| 1.7752 |
| H12 |
4.5395 |
3.2458 |
2.1616 |
1.1035 |
5.8915 |
5.0541 |
4.6489 |
3.5385 |
2.5932 |
1.7879 |
1.7752 |
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Maximum atom distance is 5.8915Å
between atoms Cl5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.203 |
|
C2 |
C1 |
Cl5 |
111.169 |
|
C2 |
C3 |
C4 |
124.646 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
116.471 |
|
C2 |
C1 |
H6 |
111.773 |
|
C2 |
C1 |
H7 |
111.539 |
|
C2 |
C3 |
H9 |
118.746 |
|
C3 |
C2 |
H8 |
120.324 |
|
C3 |
C4 |
H10 |
111.290 |
|
C3 |
C4 |
H11 |
110.694 |
|
C3 |
C4 |
H12 |
110.869 |
|
C4 |
C3 |
H9 |
116.608 |
|
Cl5 |
C1 |
H6 |
105.769 |
|
Cl5 |
C1 |
H7 |
107.074 |
|
H6 |
C1 |
H7 |
109.247 |
|
H10 |
C4 |
H11 |
108.367 |
|
H10 |
C4 |
H12 |
108.376 |
|
H11 |
C4 |
H12 |
107.103 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.