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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 CH3CH(CH3)CH3 (Isobutane)
1A1 C3V
1910171554
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 INChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N
B2PLYP/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3750 |
|
0.0000 |
0.0000 |
0.3750 |
| H2 |
0.0000 |
0.0000 |
1.4692 |
|
0.0000 |
0.0000 |
1.4692 |
| C3 |
0.0000 |
1.4536 |
-0.0958 |
|
1.3084 |
0.6333 |
-0.0958 |
| C4 |
1.2589 |
-0.7268 |
-0.0958 |
|
-1.2027 |
0.8165 |
-0.0958 |
| C5 |
-1.2589 |
-0.7268 |
-0.0958 |
|
-0.1057 |
-1.4498 |
-0.0958 |
| H6 |
0.0000 |
1.5027 |
-1.1867 |
|
1.3526 |
0.6547 |
-1.1867 |
| H7 |
1.3014 |
-0.7514 |
-1.1867 |
|
-1.2433 |
0.8440 |
-1.1867 |
| H8 |
-1.3014 |
-0.7514 |
-1.1867 |
|
-0.1093 |
-1.4987 |
-1.1867 |
| H9 |
0.8819 |
1.9864 |
0.2608 |
|
1.4037 |
1.6593 |
0.2608 |
| H10 |
-0.8819 |
1.9864 |
0.2608 |
|
2.1722 |
0.0716 |
0.2608 |
| H11 |
1.2793 |
-1.7570 |
0.2608 |
|
-2.1389 |
0.3860 |
0.2608 |
| H12 |
2.1613 |
-0.2294 |
0.2608 |
|
-1.1481 |
1.8454 |
0.2608 |
| H13 |
-2.1613 |
-0.2294 |
0.2608 |
|
0.7351 |
-2.0453 |
0.2608 |
| H14 |
-1.2793 |
-1.7570 |
0.2608 |
|
-1.0241 |
-1.9170 |
0.2608 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.0942 |
1.5280 |
1.5280 |
1.5280 |
2.1672 |
2.1672 |
2.1672 |
2.1764 |
2.1764 |
2.1764 |
2.1764 |
2.1764 |
2.1764 |
| H2 |
1.0942 |
| 2.1359 |
2.1359 |
2.1359 |
3.0515 |
3.0515 |
3.0515 |
2.4867 |
2.4867 |
2.4867 |
2.4867 |
2.4867 |
2.4867 |
| C3 |
1.5280 |
2.1359 |
| 2.5178 |
2.5178 |
1.0920 |
2.7831 |
2.7831 |
1.0903 |
1.0903 |
3.4745 |
2.7624 |
2.7624 |
3.4745 |
| C4 |
1.5280 |
2.1359 |
2.5178 |
| 2.5178 |
2.7831 |
1.0920 |
2.7831 |
2.7624 |
3.4745 |
1.0903 |
1.0903 |
3.4745 |
2.7624 |
| C5 |
1.5280 |
2.1359 |
2.5178 |
2.5178 |
| 2.7831 |
2.7831 |
1.0920 |
3.4745 |
2.7624 |
2.7624 |
3.4745 |
1.0903 |
1.0903 |
| H6 |
2.1672 |
3.0515 |
1.0920 |
2.7831 |
2.7831 |
| 2.6028 |
2.6028 |
1.7627 |
1.7627 |
3.7891 |
3.1251 |
3.1251 |
3.7891 |
| H7 |
2.1672 |
3.0515 |
2.7831 |
1.0920 |
2.7831 |
2.6028 |
| 2.6028 |
3.1251 |
3.7891 |
1.7627 |
1.7627 |
3.7891 |
3.1251 |
| H8 |
2.1672 |
3.0515 |
2.7831 |
2.7831 |
1.0920 |
2.6028 |
2.6028 |
| 3.7891 |
3.1251 |
3.1251 |
3.7891 |
1.7627 |
1.7627 |
| H9 |
2.1764 |
2.4867 |
1.0903 |
2.7624 |
3.4745 |
1.7627 |
3.1251 |
3.7891 |
| 1.7639 |
3.7644 |
2.5586 |
3.7644 |
4.3225 |
| H10 |
2.1764 |
2.4867 |
1.0903 |
3.4745 |
2.7624 |
1.7627 |
3.7891 |
3.1251 |
1.7639 |
| 4.3225 |
3.7644 |
2.5586 |
3.7644 |
| H11 |
2.1764 |
2.4867 |
3.4745 |
1.0903 |
2.7624 |
3.7891 |
1.7627 |
3.1251 |
3.7644 |
4.3225 |
| 1.7639 |
3.7644 |
2.5586 |
| H12 |
2.1764 |
2.4867 |
2.7624 |
1.0903 |
3.4745 |
3.1251 |
1.7627 |
3.7891 |
2.5586 |
3.7644 |
1.7639 |
| 4.3225 |
3.7644 |
| H13 |
2.1764 |
2.4867 |
2.7624 |
3.4745 |
1.0903 |
3.1251 |
3.7891 |
1.7627 |
3.7644 |
2.5586 |
3.7644 |
4.3225 |
| 1.7639 |
| H14 |
2.1764 |
2.4867 |
3.4745 |
2.7624 |
1.0903 |
3.7891 |
3.1251 |
1.7627 |
4.3225 |
3.7644 |
2.5586 |
3.7644 |
1.7639 |
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Maximum atom distance is 4.3225Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C1 |
C4 |
110.954 |
|
C3 |
C1 |
C5 |
110.954 |
|
C4 |
C1 |
C5 |
110.954 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H6 |
110.521 |
|
C1 |
C3 |
H9 |
111.352 |
|
C1 |
C3 |
H10 |
111.352 |
|
C1 |
C4 |
H7 |
110.521 |
|
C1 |
C4 |
H11 |
111.352 |
|
C1 |
C4 |
H12 |
111.352 |
|
C1 |
C5 |
H8 |
110.521 |
|
C1 |
C5 |
H13 |
111.352 |
|
C1 |
C5 |
H14 |
111.352 |
|
H2 |
C1 |
C3 |
107.944 |
|
H2 |
C1 |
C4 |
107.944 |
|
H2 |
C1 |
C5 |
107.944 |
|
H6 |
C3 |
H9 |
107.744 |
|
H6 |
C3 |
H10 |
107.744 |
|
H7 |
C4 |
H11 |
107.744 |
|
H7 |
C4 |
H12 |
107.744 |
|
H8 |
C5 |
H13 |
107.744 |
|
H8 |
C5 |
H14 |
107.744 |
|
H9 |
C3 |
H10 |
107.972 |
|
H11 |
C4 |
H12 |
107.972 |
|
H13 |
C5 |
H14 |
107.972 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.