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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
MP2=FULL/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.8087 |
|
1.7437 |
0.4808 |
0.0000 |
| C2 |
0.7439 |
1.1024 |
0.9784 |
|
0.6501 |
1.3228 |
0.7439 |
| C3 |
-0.7439 |
-1.1024 |
0.9784 |
|
1.2362 |
-0.8027 |
-0.7439 |
| C4 |
0.0000 |
1.5892 |
-0.3125 |
|
-0.7237 |
1.4489 |
0.0000 |
| C5 |
0.0000 |
-1.5892 |
-0.3125 |
|
0.1212 |
-1.6150 |
0.0000 |
| C6 |
0.3200 |
0.7131 |
-1.5698 |
|
-1.7028 |
0.2702 |
0.3200 |
| C7 |
-0.3200 |
-0.7131 |
-1.5698 |
|
-1.3237 |
-1.1047 |
-0.3200 |
| H8 |
-0.7427 |
0.4861 |
2.4699 |
|
2.2518 |
1.1251 |
-0.7427 |
| H9 |
0.7427 |
-0.4861 |
2.4699 |
|
2.5102 |
0.1880 |
0.7427 |
| H10 |
1.7436 |
0.7295 |
0.6862 |
|
0.4676 |
0.8856 |
1.7436 |
| H11 |
-1.7436 |
-0.7295 |
0.6862 |
|
0.8554 |
-0.5208 |
-1.7436 |
| H12 |
0.9145 |
1.9687 |
1.6458 |
|
1.0632 |
2.3354 |
0.9145 |
| H13 |
-0.9145 |
-1.9687 |
1.6458 |
|
2.1099 |
-1.4604 |
-0.9145 |
| H14 |
0.3247 |
2.6243 |
-0.5321 |
|
-1.2106 |
2.3885 |
0.3247 |
| H15 |
-0.3247 |
-2.6243 |
-0.5321 |
|
0.1846 |
-2.6714 |
-0.3247 |
| H16 |
-1.0921 |
1.6244 |
-0.1385 |
|
-0.5653 |
1.5292 |
-1.0921 |
| H17 |
1.0921 |
-1.6244 |
-0.1385 |
|
0.2983 |
-1.6028 |
1.0921 |
| H18 |
1.4192 |
0.6180 |
-1.6603 |
|
-1.7648 |
0.1544 |
1.4192 |
| H19 |
-1.4192 |
-0.6180 |
-1.6603 |
|
-1.4363 |
-1.0371 |
-1.4192 |
| H20 |
-0.0323 |
1.2463 |
-2.4741 |
|
-2.7163 |
0.5438 |
-0.0323 |
| H21 |
0.0323 |
-1.2463 |
-2.4741 |
|
-2.0538 |
-1.8591 |
0.0323 |
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 |
|
1.5679 |
1.5679 |
2.6505 |
2.6505 |
3.4677 |
3.4677 |
1.1068 |
1.1068 |
2.1982 |
2.1982 |
2.1769 |
2.1769 |
3.5316 |
3.5316 |
2.7610 |
2.7610 |
3.7987 |
3.7987 |
4.4606 |
4.4606 |
| C2 |
1.5679 |
| 2.6599 |
1.5674 |
3.0764 |
2.6123 |
3.3047 |
2.1942 |
2.1789 |
1.1062 |
3.1030 |
1.1068 |
3.5535 |
2.1849 |
4.1608 |
2.2116 |
2.9672 |
2.7665 |
3.8212 |
3.5415 |
4.2358 |
| C3 |
1.5679 |
2.6599 |
| 3.0764 |
1.5674 |
3.3047 |
2.6123 |
2.1789 |
2.1942 |
3.1030 |
1.1062 |
3.5535 |
1.1068 |
4.1608 |
2.1849 |
2.9672 |
2.2116 |
3.8212 |
2.7665 |
4.2358 |
3.5415 |
| C4 |
2.6505 |
1.5674 |
3.0764 |
| 3.1783 |
1.5654 |
2.6427 |
3.0838 |
3.5496 |
2.1855 |
3.0681 |
2.1943 |
4.1629 |
1.1069 |
4.2317 |
1.1064 |
3.3986 |
2.1849 |
2.9500 |
2.1888 |
3.5656 |
| C5 |
2.6505 |
3.0764 |
1.5674 |
3.1783 |
| 2.6427 |
1.5654 |
3.5496 |
3.0838 |
3.0681 |
2.1855 |
4.1629 |
2.1943 |
4.2317 |
1.1069 |
3.3986 |
1.1064 |
2.9500 |
2.1849 |
3.5656 |
2.1888 |
| C6 |
3.4677 |
2.6123 |
3.3047 |
1.5654 |
2.6427 |
|
1.5633 |
4.1832 |
4.2350 |
2.6676 |
3.3806 |
3.5028 |
4.3653 |
2.1747 |
3.5540 |
2.2075 |
2.8476 |
1.1070 |
2.1920 |
1.1073 |
2.1771 |
| C7 |
3.4677 |
3.3047 |
2.6123 |
2.6427 |
1.5654 |
1.5633 |
| 4.2350 |
4.1832 |
3.3806 |
2.6676 |
4.3653 |
3.5028 |
3.5540 |
2.1747 |
2.8476 |
2.2075 |
2.1920 |
1.1070 |
2.1771 |
1.1073 |
| H8 |
1.1068 |
2.1942 |
2.1789 |
3.0838 |
3.5496 |
4.1832 |
4.2350 |
| 1.7753 |
3.0696 |
2.3792 |
2.3715 |
2.5951 |
3.8371 |
4.3429 |
2.8673 |
3.8242 |
4.6636 |
4.3284 |
5.0522 |
5.2956 |
| H9 |
1.1068 |
2.1789 |
2.1942 |
3.5496 |
3.0838 |
4.2350 |
4.1832 |
1.7753 |
| 2.3792 |
3.0696 |
2.5951 |
2.3715 |
4.3429 |
3.8371 |
3.8242 |
2.8673 |
4.3284 |
4.6636 |
5.2956 |
5.0522 |
| H10 |
2.1982 |
1.1062 |
3.1030 |
2.1855 |
3.0681 |
2.6676 |
3.3806 |
3.0696 |
2.3792 |
| 3.7800 |
1.7731 |
3.9072 |
2.6623 |
4.1243 |
3.0858 |
2.5778 |
2.3714 |
4.1623 |
3.6617 |
4.1011 |
| H11 |
2.1982 |
3.1030 |
1.1062 |
3.0681 |
2.1855 |
3.3806 |
2.6676 |
2.3792 |
3.0696 |
3.7800 |
| 3.9072 |
1.7731 |
4.1243 |
2.6623 |
2.5778 |
3.0858 |
4.1623 |
2.3714 |
4.1011 |
3.6617 |
| H12 |
2.1769 |
1.1068 |
3.5535 |
2.1943 |
4.1629 |
3.5028 |
4.3653 |
2.3715 |
2.5951 |
1.7731 |
3.9072 |
| 4.3415 |
2.3497 |
5.2321 |
2.7071 |
4.0157 |
3.6068 |
4.8028 |
4.2885 |
5.2998 |
| H13 |
2.1769 |
3.5535 |
1.1068 |
4.1629 |
2.1943 |
4.3653 |
3.5028 |
2.5951 |
2.3715 |
3.9072 |
1.7731 |
4.3415 |
| 5.2321 |
2.3497 |
4.0157 |
2.7071 |
4.8028 |
3.6068 |
5.2998 |
4.2885 |
| H14 |
3.5316 |
2.1849 |
4.1608 |
1.1069 |
4.2317 |
2.1747 |
3.5540 |
3.8371 |
4.3429 |
2.6623 |
4.1243 |
2.3497 |
5.2321 |
| 5.2887 |
1.7782 |
4.3354 |
2.5488 |
3.8505 |
2.4078 |
4.3403 |
| H15 |
3.5316 |
4.1608 |
2.1849 |
4.2317 |
1.1069 |
3.5540 |
2.1747 |
4.3429 |
3.8371 |
4.1243 |
2.6623 |
5.2321 |
2.3497 |
5.2887 |
| 4.3354 |
1.7782 |
3.8505 |
2.5488 |
4.3403 |
2.4078 |
| H16 |
2.7610 |
2.2116 |
2.9672 |
1.1064 |
3.3986 |
2.2075 |
2.8476 |
2.8673 |
3.8242 |
3.0858 |
2.5778 |
2.7071 |
4.0157 |
1.7782 |
4.3354 |
| 3.9148 |
3.1041 |
2.7297 |
2.5925 |
3.8678 |
| H17 |
2.7610 |
2.9672 |
2.2116 |
3.3986 |
1.1064 |
2.8476 |
2.2075 |
3.8242 |
2.8673 |
2.5778 |
3.0858 |
4.0157 |
2.7071 |
4.3354 |
1.7782 |
3.9148 |
| 2.7297 |
3.1041 |
3.8678 |
2.5925 |
| H18 |
3.7987 |
2.7665 |
3.8212 |
2.1849 |
2.9500 |
1.1070 |
2.1920 |
4.6636 |
4.3284 |
2.3714 |
4.1623 |
3.6068 |
4.8028 |
2.5488 |
3.8505 |
3.1041 |
2.7297 |
| 3.0958 |
1.7787 |
2.4619 |
| H19 |
3.7987 |
3.8212 |
2.7665 |
2.9500 |
2.1849 |
2.1920 |
1.1070 |
4.3284 |
4.6636 |
4.1623 |
2.3714 |
4.8028 |
3.6068 |
3.8505 |
2.5488 |
2.7297 |
3.1041 |
3.0958 |
| 2.4619 |
1.7787 |
| H20 |
4.4606 |
3.5415 |
4.2358 |
2.1888 |
3.5656 |
1.1073 |
2.1771 |
5.0522 |
5.2956 |
3.6617 |
4.1011 |
4.2885 |
5.2998 |
2.4078 |
4.3403 |
2.5925 |
3.8678 |
1.7787 |
2.4619 |
| 2.4934 |
| H21 |
4.4606 |
4.2358 |
3.5415 |
3.5656 |
2.1888 |
2.1771 |
1.1073 |
5.2956 |
5.0522 |
4.1011 |
3.6617 |
5.2998 |
4.2885 |
4.3403 |
2.4078 |
3.8678 |
2.5925 |
2.4619 |
1.7787 |
2.4934 |
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Maximum atom distance is 5.2998Å
between atoms H12 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.424 |
|
C1 |
C3 |
C5 |
115.424 |
|
C2 |
C1 |
C3 |
116.043 |
|
C2 |
C4 |
C6 |
112.994 |
|
C3 |
C5 |
C7 |
112.994 |
|
C4 |
C6 |
C7 |
115.268 |
|
C5 |
C7 |
C6 |
115.268 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.367 |
|
C1 |
C2 |
H12 |
107.705 |
|
C1 |
C3 |
H11 |
109.367 |
|
C1 |
C3 |
H13 |
107.705 |
|
C2 |
C1 |
H8 |
109.025 |
|
C2 |
C1 |
H9 |
107.861 |
|
C2 |
C4 |
H14 |
108.338 |
|
C2 |
C4 |
H16 |
110.419 |
|
C3 |
C1 |
H8 |
107.861 |
|
C3 |
C1 |
H9 |
109.025 |
|
C3 |
C5 |
H15 |
108.338 |
|
C3 |
C5 |
H17 |
110.419 |
|
C4 |
C2 |
H10 |
108.424 |
|
C4 |
C2 |
H12 |
109.068 |
|
C4 |
C6 |
H18 |
108.468 |
|
C4 |
C6 |
H20 |
108.749 |
|
C5 |
C3 |
H11 |
108.424 |
|
C5 |
C3 |
H13 |
109.068 |
|
C5 |
C7 |
H19 |
108.468 |
|
C5 |
C7 |
H21 |
108.749 |
|
C6 |
C4 |
H14 |
107.698 |
|
C6 |
C4 |
H16 |
110.238 |
|
C6 |
C7 |
H19 |
109.155 |
|
C6 |
C7 |
H21 |
108.000 |
|
C7 |
C5 |
H15 |
107.698 |
|
C7 |
C5 |
H17 |
110.238 |
|
C7 |
C6 |
H18 |
109.155 |
|
C7 |
C6 |
H20 |
108.000 |
|
H8 |
C1 |
H9 |
106.643 |
|
H10 |
C2 |
H12 |
106.494 |
|
H11 |
C3 |
H13 |
106.494 |
|
H14 |
C4 |
H16 |
106.912 |
|
H15 |
C5 |
H17 |
106.912 |
|
H18 |
C6 |
H20 |
106.888 |
|
H19 |
C7 |
H21 |
106.888 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.