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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C7H14 (cycloheptane)
1A C2
1910171554
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 INChIKey=DMEGYFMYUHOHGS-UHFFFAOYSA-N
MP3/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7742 |
|
1.7156 |
0.4524 |
0.0000 |
| C2 |
0.7230 |
1.0868 |
0.9618 |
|
0.6529 |
1.2961 |
0.7230 |
| C3 |
-0.7230 |
-1.0868 |
0.9618 |
|
1.2071 |
-0.8056 |
-0.7230 |
| C4 |
0.0000 |
1.5666 |
-0.3063 |
|
-0.6956 |
1.4367 |
0.0000 |
| C5 |
0.0000 |
-1.5666 |
-0.3063 |
|
0.1033 |
-1.5929 |
0.0000 |
| C6 |
0.3001 |
0.7047 |
-1.5405 |
|
-1.6693 |
0.2886 |
0.3001 |
| C7 |
-0.3001 |
-0.7047 |
-1.5405 |
|
-1.3099 |
-1.0743 |
-0.3001 |
| H8 |
-0.7358 |
0.4751 |
2.4357 |
|
2.2340 |
1.0805 |
-0.7358 |
| H9 |
0.7358 |
-0.4751 |
2.4357 |
|
2.4763 |
0.1617 |
0.7358 |
| H10 |
1.7169 |
0.7243 |
0.6682 |
|
0.4614 |
0.8707 |
1.7169 |
| H11 |
-1.7169 |
-0.7243 |
0.6682 |
|
0.8308 |
-0.5299 |
-1.7169 |
| H12 |
0.9044 |
1.9399 |
1.6270 |
|
1.0786 |
2.2906 |
0.9044 |
| H13 |
-0.9044 |
-1.9399 |
1.6270 |
|
2.0679 |
-1.4609 |
-0.9044 |
| H14 |
0.3227 |
2.5913 |
-0.5274 |
|
-1.1707 |
2.3712 |
0.3227 |
| H15 |
-0.3227 |
-2.5913 |
-0.5274 |
|
0.1508 |
-2.6402 |
-0.3227 |
| H16 |
-1.0839 |
1.6193 |
-0.1335 |
|
-0.5419 |
1.5317 |
-1.0839 |
| H17 |
1.0839 |
-1.6193 |
-0.1335 |
|
0.2839 |
-1.5998 |
1.0839 |
| H18 |
1.3918 |
0.6291 |
-1.6441 |
|
-1.7501 |
0.1891 |
1.3918 |
| H19 |
-1.3918 |
-0.6291 |
-1.6441 |
|
-1.4293 |
-1.0276 |
-1.3918 |
| H20 |
-0.0553 |
1.2268 |
-2.4384 |
|
-2.6706 |
0.5645 |
-0.0553 |
| H21 |
0.0553 |
-1.2268 |
-2.4384 |
|
-2.0449 |
-1.8081 |
0.0553 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
| C1 |
|
1.5375 |
1.5375 |
2.6044 |
2.6044 |
3.4021 |
3.4021 |
1.0976 |
1.0976 |
2.1670 |
2.1670 |
2.1454 |
2.1454 |
3.4809 |
3.4809 |
2.7269 |
2.7269 |
3.7440 |
3.7440 |
4.3880 |
4.3880 |
| C2 |
1.5375 |
| 2.6107 |
1.5366 |
3.0284 |
2.5664 |
3.2432 |
2.1621 |
2.1476 |
1.0979 |
3.0528 |
1.0969 |
3.5003 |
2.1544 |
4.1037 |
2.1791 |
2.9416 |
2.7290 |
3.7693 |
3.4909 |
4.1666 |
| C3 |
1.5375 |
2.6107 |
| 3.0284 |
1.5366 |
3.2432 |
2.5664 |
2.1476 |
2.1621 |
3.0528 |
1.0979 |
3.5003 |
1.0969 |
4.1037 |
2.1544 |
2.9416 |
2.1791 |
3.7693 |
2.7290 |
4.1666 |
3.4909 |
| C4 |
2.6044 |
1.5366 |
3.0284 |
| 3.1331 |
1.5350 |
2.6024 |
3.0416 |
3.4969 |
2.1464 |
3.0241 |
2.1668 |
4.1050 |
1.0969 |
4.1763 |
1.0989 |
3.3696 |
2.1461 |
2.9237 |
2.1597 |
3.5145 |
| C5 |
2.6044 |
3.0284 |
1.5366 |
3.1331 |
| 2.6024 |
1.5350 |
3.4969 |
3.0416 |
3.0241 |
2.1464 |
4.1050 |
2.1668 |
4.1763 |
1.0969 |
3.3696 |
1.0989 |
2.9237 |
2.1461 |
3.5145 |
2.1597 |
| C6 |
3.4021 |
2.5664 |
3.2432 |
1.5350 |
2.6024 |
|
1.5320 |
4.1154 |
4.1704 |
2.6241 |
3.3149 |
3.4531 |
4.2986 |
2.1415 |
3.5041 |
2.1753 |
2.8276 |
1.0992 |
2.1570 |
1.0977 |
2.1441 |
| C7 |
3.4021 |
3.2432 |
2.5664 |
2.6024 |
1.5350 |
1.5320 |
| 4.1704 |
4.1154 |
3.3149 |
2.6241 |
4.2986 |
3.4531 |
3.5041 |
2.1415 |
2.8276 |
2.1753 |
2.1570 |
1.0992 |
2.1441 |
1.0977 |
| H8 |
1.0976 |
2.1621 |
2.1476 |
3.0416 |
3.4969 |
4.1154 |
4.1704 |
| 1.7517 |
3.0335 |
2.3506 |
2.3430 |
2.5524 |
3.7920 |
4.2841 |
2.8339 |
3.7813 |
4.6038 |
4.2772 |
4.9784 |
5.2229 |
| H9 |
1.0976 |
2.1476 |
2.1621 |
3.4969 |
3.0416 |
4.1704 |
4.1154 |
1.7517 |
| 2.3506 |
3.0335 |
2.5524 |
2.3430 |
4.2841 |
3.7920 |
3.7813 |
2.8339 |
4.2772 |
4.6038 |
5.2229 |
4.9784 |
| H10 |
2.1670 |
1.0979 |
3.0528 |
2.1464 |
3.0241 |
2.6241 |
3.3149 |
3.0335 |
2.3506 |
| 3.7269 |
1.7486 |
3.8585 |
2.6190 |
4.0722 |
3.0477 |
2.5565 |
2.3369 |
4.1040 |
3.6116 |
4.0272 |
| H11 |
2.1670 |
3.0528 |
1.0979 |
3.0241 |
2.1464 |
3.3149 |
2.6241 |
2.3506 |
3.0335 |
3.7269 |
| 3.8585 |
1.7486 |
4.0722 |
2.6190 |
2.5565 |
3.0477 |
4.1040 |
2.3369 |
4.0272 |
3.6116 |
| H12 |
2.1454 |
1.0969 |
3.5003 |
2.1668 |
4.1050 |
3.4531 |
4.2986 |
2.3430 |
2.5524 |
1.7486 |
3.8585 |
| 4.2807 |
2.3247 |
5.1652 |
2.6749 |
3.9748 |
3.5575 |
4.7510 |
4.2375 |
5.2227 |
| H13 |
2.1454 |
3.5003 |
1.0969 |
4.1050 |
2.1668 |
4.2986 |
3.4531 |
2.5524 |
2.3430 |
3.8585 |
1.7486 |
4.2807 |
| 5.1652 |
2.3247 |
3.9748 |
2.6749 |
4.7510 |
3.5575 |
5.2227 |
4.2375 |
| H14 |
3.4809 |
2.1544 |
4.1037 |
1.0969 |
4.1763 |
2.1415 |
3.5041 |
3.7920 |
4.2841 |
2.6190 |
4.0722 |
2.3247 |
5.1652 |
| 5.2227 |
1.7547 |
4.2970 |
2.4980 |
3.8155 |
2.3783 |
4.2781 |
| H15 |
3.4809 |
4.1037 |
2.1544 |
4.1763 |
1.0969 |
3.5041 |
2.1415 |
4.2841 |
3.7920 |
4.0722 |
2.6190 |
5.1652 |
2.3247 |
5.2227 |
| 4.2970 |
1.7547 |
3.8155 |
2.4980 |
4.2781 |
2.3783 |
| H16 |
2.7269 |
2.1791 |
2.9416 |
1.0989 |
3.3696 |
2.1753 |
2.8276 |
2.8339 |
3.7813 |
3.0477 |
2.5565 |
2.6749 |
3.9748 |
1.7547 |
4.2970 |
| 3.8972 |
3.0646 |
2.7262 |
2.5544 |
3.8355 |
| H17 |
2.7269 |
2.9416 |
2.1791 |
3.3696 |
1.0989 |
2.8276 |
2.1753 |
3.7813 |
2.8339 |
2.5565 |
3.0477 |
3.9748 |
2.6749 |
4.2970 |
1.7547 |
3.8972 |
| 2.7262 |
3.0646 |
3.8355 |
2.5544 |
| H18 |
3.7440 |
2.7290 |
3.7693 |
2.1461 |
2.9237 |
1.0992 |
2.1570 |
4.6038 |
4.2772 |
2.3369 |
4.1040 |
3.5575 |
4.7510 |
2.4980 |
3.8155 |
3.0646 |
2.7262 |
| 3.0548 |
1.7556 |
2.4212 |
| H19 |
3.7440 |
3.7693 |
2.7290 |
2.9237 |
2.1461 |
2.1570 |
1.0992 |
4.2772 |
4.6038 |
4.1040 |
2.3369 |
4.7510 |
3.5575 |
3.8155 |
2.4980 |
2.7262 |
3.0646 |
3.0548 |
| 2.4212 |
1.7556 |
| H20 |
4.3880 |
3.4909 |
4.1666 |
2.1597 |
3.5145 |
1.0977 |
2.1441 |
4.9784 |
5.2229 |
3.6116 |
4.0272 |
4.2375 |
5.2227 |
2.3783 |
4.2781 |
2.5544 |
3.8355 |
1.7556 |
2.4212 |
| 2.4562 |
| H21 |
4.3880 |
4.1666 |
3.4909 |
3.5145 |
2.1597 |
2.1441 |
1.0977 |
5.2229 |
4.9784 |
4.0272 |
3.6116 |
5.2227 |
4.2375 |
4.2781 |
2.3783 |
3.8355 |
2.5544 |
2.4212 |
1.7556 |
2.4562 |
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Maximum atom distance is 5.2229Å
between atoms H8 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.816 |
|
C1 |
C3 |
C5 |
115.816 |
|
C2 |
C1 |
C3 |
116.206 |
|
C2 |
C4 |
C6 |
113.346 |
|
C3 |
C5 |
C7 |
113.346 |
|
C4 |
C6 |
C7 |
116.102 |
|
C5 |
C7 |
C6 |
116.102 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.488 |
|
C1 |
C2 |
H12 |
107.882 |
|
C1 |
C3 |
H11 |
109.488 |
|
C1 |
C3 |
H13 |
107.882 |
|
C2 |
C1 |
H8 |
109.131 |
|
C2 |
C1 |
H9 |
108.008 |
|
C2 |
C4 |
H14 |
108.638 |
|
C2 |
C4 |
H16 |
110.445 |
|
C3 |
C1 |
H8 |
108.008 |
|
C3 |
C1 |
H9 |
109.131 |
|
C3 |
C5 |
H15 |
108.638 |
|
C3 |
C5 |
H17 |
110.445 |
|
C4 |
C2 |
H10 |
107.958 |
|
C4 |
C2 |
H12 |
109.599 |
|
C4 |
C6 |
H18 |
107.971 |
|
C4 |
C6 |
H20 |
109.106 |
|
C5 |
C3 |
H11 |
107.958 |
|
C5 |
C3 |
H13 |
109.599 |
|
C5 |
C7 |
H19 |
107.971 |
|
C5 |
C7 |
H21 |
109.106 |
|
C6 |
C4 |
H14 |
107.754 |
|
C6 |
C4 |
H16 |
110.260 |
|
C6 |
C7 |
H19 |
109.017 |
|
C6 |
C7 |
H21 |
108.105 |
|
C7 |
C5 |
H15 |
107.754 |
|
C7 |
C5 |
H17 |
110.260 |
|
C7 |
C6 |
H18 |
109.017 |
|
C7 |
C6 |
H20 |
108.105 |
|
H8 |
C1 |
H9 |
105.878 |
|
H10 |
C2 |
H12 |
105.628 |
|
H11 |
C3 |
H13 |
105.628 |
|
H14 |
C4 |
H16 |
106.087 |
|
H15 |
C5 |
H17 |
106.087 |
|
H18 |
C6 |
H20 |
106.094 |
|
H19 |
C7 |
H21 |
106.094 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.