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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 C7H14 (cycloheptane)
1A C2
1910171554
InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 INChIKey=DMEGYFMYUHOHGS-UHFFFAOYSA-N
QCISD/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 |
1.7751 |
|
1.7138 |
0.4623 |
0.0000 |
| C2 |
0.7232 |
1.0876 |
0.9624 |
|
0.6459 |
1.3007 |
0.7232 |
| C3 |
-0.7232 |
-1.0876 |
0.9624 |
|
1.2124 |
-0.7994 |
-0.7232 |
| C4 |
0.0000 |
1.5674 |
-0.3065 |
|
-0.7042 |
1.4335 |
0.0000 |
| C5 |
0.0000 |
-1.5674 |
-0.3065 |
|
0.1122 |
-1.5931 |
0.0000 |
| C6 |
0.3002 |
0.7051 |
-1.5414 |
|
-1.6718 |
0.2793 |
0.3002 |
| C7 |
-0.3002 |
-0.7051 |
-1.5414 |
|
-1.3045 |
-1.0822 |
-0.3002 |
| H8 |
-0.7373 |
0.4760 |
2.4390 |
|
2.2308 |
1.0948 |
-0.7373 |
| H9 |
0.7373 |
-0.4760 |
2.4390 |
|
2.4788 |
0.1756 |
0.7373 |
| H10 |
1.7204 |
0.7257 |
0.6694 |
|
0.4573 |
0.8749 |
1.7204 |
| H11 |
-1.7204 |
-0.7257 |
0.6694 |
|
0.8352 |
-0.5263 |
-1.7204 |
| H12 |
0.9047 |
1.9429 |
1.6294 |
|
1.0671 |
2.3002 |
0.9047 |
| H13 |
-0.9047 |
-1.9429 |
1.6294 |
|
2.0792 |
-1.4515 |
-0.9047 |
| H14 |
0.3233 |
2.5950 |
-0.5282 |
|
-1.1858 |
2.3678 |
0.3233 |
| H15 |
-0.3233 |
-2.5950 |
-0.5282 |
|
0.1658 |
-2.6430 |
-0.3233 |
| H16 |
-1.0865 |
1.6217 |
-0.1335 |
|
-0.5513 |
1.5310 |
-1.0865 |
| H17 |
1.0865 |
-1.6217 |
-0.1335 |
|
0.2934 |
-1.6005 |
1.0865 |
| H18 |
1.3945 |
0.6299 |
-1.6464 |
|
-1.7537 |
0.1794 |
1.3945 |
| H19 |
-1.3945 |
-0.6299 |
-1.6464 |
|
-1.4256 |
-1.0370 |
-1.3945 |
| H20 |
-0.0557 |
1.2286 |
-2.4417 |
|
-2.6774 |
0.5503 |
-0.0557 |
| H21 |
0.0557 |
-1.2286 |
-2.4417 |
|
-2.0375 |
-1.8221 |
0.0557 |
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 |
|
1.5383 |
1.5383 |
2.6057 |
2.6057 |
3.4038 |
3.4038 |
1.1004 |
1.1004 |
2.1700 |
2.1700 |
2.1482 |
2.1482 |
3.4848 |
3.4848 |
2.7301 |
2.7301 |
3.7481 |
3.7481 |
4.3925 |
4.3925 |
| C2 |
1.5383 |
| 2.6121 |
1.5373 |
3.0302 |
2.5679 |
3.2450 |
2.1650 |
2.1506 |
1.1006 |
3.0569 |
1.0998 |
3.5041 |
2.1573 |
4.1083 |
2.1820 |
2.9450 |
2.7324 |
3.7736 |
3.4949 |
4.1711 |
| C3 |
1.5383 |
2.6121 |
| 3.0302 |
1.5373 |
3.2450 |
2.5679 |
2.1506 |
2.1650 |
3.0569 |
1.1006 |
3.5041 |
1.0998 |
4.1083 |
2.1573 |
2.9450 |
2.1820 |
3.7736 |
2.7324 |
4.1711 |
3.4949 |
| C4 |
2.6057 |
1.5373 |
3.0302 |
| 3.1348 |
1.5357 |
2.6037 |
3.0451 |
3.5010 |
2.1496 |
3.0282 |
2.1696 |
4.1096 |
1.0998 |
4.1808 |
1.1015 |
3.3735 |
2.1491 |
2.9271 |
2.1626 |
3.5184 |
| C5 |
2.6057 |
3.0302 |
1.5373 |
3.1348 |
| 2.6037 |
1.5357 |
3.5010 |
3.0451 |
3.0282 |
2.1496 |
4.1096 |
2.1696 |
4.1808 |
1.0998 |
3.3735 |
1.1015 |
2.9271 |
2.1491 |
3.5184 |
2.1626 |
| C6 |
3.4038 |
2.5679 |
3.2450 |
1.5357 |
2.6037 |
|
1.5327 |
4.1197 |
4.1748 |
2.6276 |
3.3192 |
3.4571 |
4.3032 |
2.1444 |
3.5079 |
2.1783 |
2.8309 |
1.1019 |
2.1600 |
1.1006 |
2.1470 |
| C7 |
3.4038 |
3.2450 |
2.5679 |
2.6037 |
1.5357 |
1.5327 |
| 4.1748 |
4.1197 |
3.3192 |
2.6276 |
4.3032 |
3.4571 |
3.5079 |
2.1444 |
2.8309 |
2.1783 |
2.1600 |
1.1019 |
2.1470 |
1.1006 |
| H8 |
1.1004 |
2.1650 |
2.1506 |
3.0451 |
3.5010 |
4.1197 |
4.1748 |
| 1.7552 |
3.0387 |
2.3541 |
2.3459 |
2.5563 |
3.7973 |
4.2903 |
2.8377 |
3.7874 |
4.6107 |
4.2832 |
4.9852 |
5.2302 |
| H9 |
1.1004 |
2.1506 |
2.1650 |
3.5010 |
3.0451 |
4.1748 |
4.1197 |
1.7552 |
| 2.3541 |
3.0387 |
2.5563 |
2.3459 |
4.2903 |
3.7973 |
3.7874 |
2.8377 |
4.2832 |
4.6107 |
5.2302 |
4.9852 |
| H10 |
2.1700 |
1.1006 |
3.0569 |
2.1496 |
3.0282 |
2.6276 |
3.3192 |
3.0387 |
2.3541 |
| 3.7343 |
1.7518 |
3.8644 |
2.6230 |
4.0789 |
3.0538 |
2.5606 |
2.3406 |
4.1113 |
3.6175 |
4.0335 |
| H11 |
2.1700 |
3.0569 |
1.1006 |
3.0282 |
2.1496 |
3.3192 |
2.6276 |
2.3541 |
3.0387 |
3.7343 |
| 3.8644 |
1.7518 |
4.0789 |
2.6230 |
2.5606 |
3.0538 |
4.1113 |
2.3406 |
4.0335 |
3.6175 |
| H12 |
2.1482 |
1.0998 |
3.5041 |
2.1696 |
4.1096 |
3.4571 |
4.3032 |
2.3459 |
2.5563 |
1.7518 |
3.8644 |
| 4.2865 |
2.3278 |
5.1726 |
2.6787 |
3.9809 |
3.5630 |
4.7578 |
4.2434 |
5.2300 |
| H13 |
2.1482 |
3.5041 |
1.0998 |
4.1096 |
2.1696 |
4.3032 |
3.4571 |
2.5563 |
2.3459 |
3.8644 |
1.7518 |
4.2865 |
| 5.1726 |
2.3278 |
3.9809 |
2.6787 |
4.7578 |
3.5630 |
5.2300 |
4.2434 |
| H14 |
3.4848 |
2.1573 |
4.1083 |
1.0998 |
4.1808 |
2.1444 |
3.5079 |
3.7973 |
4.2903 |
2.6230 |
4.0789 |
2.3278 |
5.1726 |
| 5.2300 |
1.7580 |
4.3033 |
2.5018 |
3.8211 |
2.3816 |
4.2840 |
| H15 |
3.4848 |
4.1083 |
2.1573 |
4.1808 |
1.0998 |
3.5079 |
2.1444 |
4.2903 |
3.7973 |
4.0789 |
2.6230 |
5.1726 |
2.3278 |
5.2300 |
| 4.3033 |
1.7580 |
3.8211 |
2.5018 |
4.2840 |
2.3816 |
| H16 |
2.7301 |
2.1820 |
2.9450 |
1.1015 |
3.3735 |
2.1783 |
2.8309 |
2.8377 |
3.7874 |
3.0538 |
2.5606 |
2.6787 |
3.9809 |
1.7580 |
4.3033 |
| 3.9041 |
3.0705 |
2.7301 |
2.5583 |
3.8414 |
| H17 |
2.7301 |
2.9450 |
2.1820 |
3.3735 |
1.1015 |
2.8309 |
2.1783 |
3.7874 |
2.8377 |
2.5606 |
3.0538 |
3.9809 |
2.6787 |
4.3033 |
1.7580 |
3.9041 |
| 2.7301 |
3.0705 |
3.8414 |
2.5583 |
| H18 |
3.7481 |
2.7324 |
3.7736 |
2.1491 |
2.9271 |
1.1019 |
2.1600 |
4.6107 |
4.2832 |
2.3406 |
4.1113 |
3.5630 |
4.7578 |
2.5018 |
3.8211 |
3.0705 |
2.7301 |
| 3.0603 |
1.7589 |
2.4246 |
| H19 |
3.7481 |
3.7736 |
2.7324 |
2.9271 |
2.1491 |
2.1600 |
1.1019 |
4.2832 |
4.6107 |
4.1113 |
2.3406 |
4.7578 |
3.5630 |
3.8211 |
2.5018 |
2.7301 |
3.0705 |
3.0603 |
| 2.4246 |
1.7589 |
| H20 |
4.3925 |
3.4949 |
4.1711 |
2.1626 |
3.5184 |
1.1006 |
2.1470 |
4.9852 |
5.2302 |
3.6175 |
4.0335 |
4.2434 |
5.2300 |
2.3816 |
4.2840 |
2.5583 |
3.8414 |
1.7589 |
2.4246 |
| 2.4597 |
| H21 |
4.3925 |
4.1711 |
3.4949 |
3.5184 |
2.1626 |
2.1470 |
1.1006 |
5.2302 |
4.9852 |
4.0335 |
3.6175 |
5.2300 |
4.2434 |
4.2840 |
2.3816 |
3.8414 |
2.5583 |
2.4246 |
1.7589 |
2.4597 |
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Maximum atom distance is 5.2302Å
between atoms H8 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.823 |
|
C1 |
C3 |
C5 |
115.823 |
|
C2 |
C1 |
C3 |
116.215 |
|
C2 |
C4 |
C6 |
113.358 |
|
C3 |
C5 |
C7 |
113.358 |
|
C4 |
C6 |
C7 |
116.105 |
|
C5 |
C7 |
C6 |
116.105 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.520 |
|
C1 |
C2 |
H12 |
107.882 |
|
C1 |
C3 |
H11 |
109.520 |
|
C1 |
C3 |
H13 |
107.882 |
|
C2 |
C1 |
H8 |
109.142 |
|
C2 |
C1 |
H9 |
108.033 |
|
C2 |
C4 |
H14 |
108.645 |
|
C2 |
C4 |
H16 |
110.471 |
|
C3 |
C1 |
H8 |
108.033 |
|
C3 |
C1 |
H9 |
109.142 |
|
C3 |
C5 |
H15 |
108.645 |
|
C3 |
C5 |
H17 |
110.471 |
|
C4 |
C2 |
H10 |
108.004 |
|
C4 |
C2 |
H12 |
109.602 |
|
C4 |
C6 |
H18 |
108.007 |
|
C4 |
C6 |
H20 |
109.116 |
|
C5 |
C3 |
H11 |
108.004 |
|
C5 |
C3 |
H13 |
109.602 |
|
C5 |
C7 |
H19 |
108.007 |
|
C5 |
C7 |
H21 |
109.116 |
|
C6 |
C4 |
H14 |
107.762 |
|
C6 |
C4 |
H16 |
110.293 |
|
C6 |
C7 |
H19 |
109.043 |
|
C6 |
C7 |
H21 |
108.115 |
|
C7 |
C5 |
H15 |
107.762 |
|
C7 |
C5 |
H17 |
110.293 |
|
C7 |
C6 |
H18 |
109.043 |
|
C7 |
C6 |
H20 |
108.115 |
|
H8 |
C1 |
H9 |
105.787 |
|
H10 |
C2 |
H12 |
105.529 |
|
H11 |
C3 |
H13 |
105.529 |
|
H14 |
C4 |
H16 |
105.993 |
|
H15 |
C5 |
H17 |
105.993 |
|
H18 |
C6 |
H20 |
105.997 |
|
H19 |
C7 |
H21 |
105.997 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.