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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/6-311G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.7794 |
|
1.7182 |
0.4626 |
0.0000 |
| C2 |
0.7308 |
1.0826 |
0.9618 |
|
0.6473 |
1.2954 |
0.7308 |
| C3 |
-0.7308 |
-1.0826 |
0.9618 |
|
1.2102 |
-0.7953 |
-0.7308 |
| C4 |
0.0000 |
1.5676 |
-0.3047 |
|
-0.7017 |
1.4345 |
0.0000 |
| C5 |
0.0000 |
-1.5676 |
-0.3047 |
|
0.1134 |
-1.5929 |
0.0000 |
| C6 |
0.2998 |
0.7070 |
-1.5444 |
|
-1.6751 |
0.2811 |
0.2998 |
| C7 |
-0.2998 |
-0.7070 |
-1.5444 |
|
-1.3075 |
-1.0842 |
-0.2998 |
| H8 |
-0.7345 |
0.4824 |
2.4395 |
|
2.2302 |
1.1001 |
-0.7345 |
| H9 |
0.7345 |
-0.4824 |
2.4395 |
|
2.4810 |
0.1684 |
0.7345 |
| H10 |
1.7193 |
0.7085 |
0.6596 |
|
0.4528 |
0.8556 |
1.7193 |
| H11 |
-1.7193 |
-0.7085 |
0.6596 |
|
0.8211 |
-0.5126 |
-1.7193 |
| H12 |
0.9221 |
1.9358 |
1.6263 |
|
1.0671 |
2.2920 |
0.9221 |
| H13 |
-0.9221 |
-1.9358 |
1.6263 |
|
2.0736 |
-1.4464 |
-0.9221 |
| H14 |
0.3228 |
2.5942 |
-0.5240 |
|
-1.1804 |
2.3688 |
0.3228 |
| H15 |
-0.3228 |
-2.5942 |
-0.5240 |
|
0.1685 |
-2.6412 |
-0.3228 |
| H16 |
-1.0848 |
1.6150 |
-0.1271 |
|
-0.5426 |
1.5264 |
-1.0848 |
| H17 |
1.0848 |
-1.6150 |
-0.1271 |
|
0.2972 |
-1.5925 |
1.0848 |
| H18 |
1.3930 |
0.6330 |
-1.6485 |
|
-1.7564 |
0.1827 |
1.3930 |
| H19 |
-1.3930 |
-0.6330 |
-1.6485 |
|
-1.4272 |
-1.0398 |
-1.3930 |
| H20 |
-0.0619 |
1.2303 |
-2.4407 |
|
-2.6767 |
0.5534 |
-0.0619 |
| H21 |
0.0619 |
-1.2303 |
-2.4407 |
|
-2.0370 |
-1.8225 |
0.0619 |
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 |
|
1.5410 |
1.5410 |
2.6078 |
2.6078 |
3.4114 |
3.4114 |
1.0991 |
1.0991 |
2.1707 |
2.1707 |
2.1496 |
2.1496 |
3.4842 |
3.4842 |
2.7239 |
2.7239 |
3.7539 |
3.7539 |
4.3963 |
4.3963 |
| C2 |
1.5410 |
| 2.6124 |
1.5406 |
3.0268 |
2.5706 |
3.2474 |
2.1659 |
2.1524 |
1.0993 |
3.0500 |
1.0982 |
3.5049 |
2.1585 |
4.1032 |
2.1831 |
2.9305 |
2.7303 |
3.7772 |
3.4968 |
4.1682 |
| C3 |
1.5410 |
2.6124 |
| 3.0268 |
1.5406 |
3.2474 |
2.5706 |
2.1524 |
2.1659 |
3.0500 |
1.0993 |
3.5049 |
1.0982 |
4.1032 |
2.1585 |
2.9305 |
2.1831 |
3.7772 |
2.7303 |
4.1682 |
3.4968 |
| C4 |
2.6078 |
1.5406 |
3.0268 |
| 3.1352 |
1.5387 |
2.6078 |
3.0410 |
3.5032 |
2.1504 |
3.0111 |
2.1712 |
4.1052 |
1.0983 |
4.1801 |
1.1003 |
3.3671 |
2.1494 |
2.9307 |
2.1634 |
3.5206 |
| C5 |
2.6078 |
3.0268 |
1.5406 |
3.1352 |
| 2.6078 |
1.5387 |
3.5032 |
3.0410 |
3.0111 |
2.1504 |
4.1052 |
2.1712 |
4.1801 |
1.0983 |
3.3671 |
1.1003 |
2.9307 |
2.1494 |
3.5206 |
2.1634 |
| C6 |
3.4114 |
2.5706 |
3.2474 |
1.5387 |
2.6078 |
|
1.5358 |
4.1221 |
4.1803 |
2.6216 |
3.3073 |
3.4570 |
4.3047 |
2.1456 |
3.5109 |
2.1795 |
2.8314 |
1.1006 |
2.1614 |
1.0991 |
2.1478 |
| C7 |
3.4114 |
3.2474 |
2.5706 |
2.6078 |
1.5387 |
1.5358 |
| 4.1803 |
4.1221 |
3.3073 |
2.6216 |
4.3047 |
3.4570 |
3.5109 |
2.1456 |
2.8314 |
2.1795 |
2.1614 |
1.1006 |
2.1478 |
1.0991 |
| H8 |
1.0991 |
2.1659 |
2.1524 |
3.0410 |
3.5032 |
4.1221 |
4.1803 |
| 1.7576 |
3.0398 |
2.3571 |
2.3490 |
2.5582 |
3.7894 |
4.2916 |
2.8271 |
3.7811 |
4.6109 |
4.2883 |
4.9828 |
5.2330 |
| H9 |
1.0991 |
2.1524 |
2.1659 |
3.5032 |
3.0410 |
4.1803 |
4.1221 |
1.7576 |
| 2.3571 |
3.0398 |
2.5582 |
2.3490 |
4.2916 |
3.7894 |
3.7811 |
2.8271 |
4.2883 |
4.6109 |
5.2330 |
4.9828 |
| H10 |
2.1707 |
1.0993 |
3.0500 |
2.1504 |
3.0111 |
2.6216 |
3.3073 |
3.0398 |
2.3571 |
| 3.7192 |
1.7540 |
3.8605 |
2.6282 |
4.0594 |
3.0502 |
2.5338 |
2.3323 |
4.1004 |
3.6135 |
4.0147 |
| H11 |
2.1707 |
3.0500 |
1.0993 |
3.0111 |
2.1504 |
3.3073 |
2.6216 |
2.3571 |
3.0398 |
3.7192 |
| 3.8605 |
1.7540 |
4.0594 |
2.6282 |
2.5338 |
3.0502 |
4.1004 |
2.3323 |
4.0147 |
3.6135 |
| H12 |
2.1496 |
1.0982 |
3.5049 |
2.1712 |
4.1052 |
3.4570 |
4.3047 |
2.3490 |
2.5582 |
1.7540 |
3.8605 |
| 4.2883 |
2.3273 |
5.1666 |
2.6841 |
3.9634 |
3.5557 |
4.7626 |
4.2434 |
5.2254 |
| H13 |
2.1496 |
3.5049 |
1.0982 |
4.1052 |
2.1712 |
4.3047 |
3.4570 |
2.5582 |
2.3490 |
3.8605 |
1.7540 |
4.2883 |
| 5.1666 |
2.3273 |
3.9634 |
2.6841 |
4.7626 |
3.5557 |
5.2254 |
4.2434 |
| H14 |
3.4842 |
2.1585 |
4.1032 |
1.0983 |
4.1801 |
2.1456 |
3.5109 |
3.7894 |
4.2916 |
2.6282 |
4.0594 |
2.3273 |
5.1666 |
| 5.2284 |
1.7600 |
4.2960 |
2.5012 |
3.8240 |
2.3838 |
4.2859 |
| H15 |
3.4842 |
4.1032 |
2.1585 |
4.1801 |
1.0983 |
3.5109 |
2.1456 |
4.2916 |
3.7894 |
4.0594 |
2.6282 |
5.1666 |
2.3273 |
5.2284 |
| 4.2960 |
1.7600 |
3.8240 |
2.5012 |
4.2859 |
2.3838 |
| H16 |
2.7239 |
2.1831 |
2.9305 |
1.1003 |
3.3671 |
2.1795 |
2.8314 |
2.8271 |
3.7811 |
3.0502 |
2.5338 |
2.6841 |
3.9634 |
1.7600 |
4.2960 |
| 3.8910 |
3.0689 |
2.7319 |
2.5588 |
3.8423 |
| H17 |
2.7239 |
2.9305 |
2.1831 |
3.3671 |
1.1003 |
2.8314 |
2.1795 |
3.7811 |
2.8271 |
2.5338 |
3.0502 |
3.9634 |
2.6841 |
4.2960 |
1.7600 |
3.8910 |
| 2.7319 |
3.0689 |
3.8423 |
2.5588 |
| H18 |
3.7539 |
2.7303 |
3.7772 |
2.1494 |
2.9307 |
1.1006 |
2.1614 |
4.6109 |
4.2883 |
2.3323 |
4.1004 |
3.5557 |
4.7626 |
2.5012 |
3.8240 |
3.0689 |
2.7319 |
| 3.0601 |
1.7610 |
2.4231 |
| H19 |
3.7539 |
3.7772 |
2.7303 |
2.9307 |
2.1494 |
2.1614 |
1.1006 |
4.2883 |
4.6109 |
4.1004 |
2.3323 |
4.7626 |
3.5557 |
3.8240 |
2.5012 |
2.7319 |
3.0689 |
3.0601 |
| 2.4231 |
1.7610 |
| H20 |
4.3963 |
3.4968 |
4.1682 |
2.1634 |
3.5206 |
1.0991 |
2.1478 |
4.9828 |
5.2330 |
3.6135 |
4.0147 |
4.2434 |
5.2254 |
2.3838 |
4.2859 |
2.5588 |
3.8423 |
1.7610 |
2.4231 |
| 2.4637 |
| H21 |
4.3963 |
4.1682 |
3.4968 |
3.5206 |
2.1634 |
2.1478 |
1.0991 |
5.2330 |
4.9828 |
4.0147 |
3.6135 |
5.2254 |
4.2434 |
4.2859 |
2.3838 |
3.8423 |
2.5588 |
2.4231 |
1.7610 |
2.4637 |
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Maximum atom distance is 5.2330Å
between atoms H8 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.618 |
|
C1 |
C3 |
C5 |
115.618 |
|
C2 |
C1 |
C3 |
115.912 |
|
C2 |
C4 |
C6 |
113.194 |
|
C3 |
C5 |
C7 |
113.194 |
|
C4 |
C6 |
C7 |
116.035 |
|
C5 |
C7 |
C6 |
116.035 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.465 |
|
C1 |
C2 |
H12 |
107.900 |
|
C1 |
C3 |
H11 |
109.465 |
|
C1 |
C3 |
H13 |
107.900 |
|
C2 |
C1 |
H8 |
109.101 |
|
C2 |
C1 |
H9 |
108.062 |
|
C2 |
C4 |
H14 |
108.604 |
|
C2 |
C4 |
H16 |
110.402 |
|
C3 |
C1 |
H8 |
108.062 |
|
C3 |
C1 |
H9 |
109.101 |
|
C3 |
C5 |
H15 |
108.604 |
|
C3 |
C5 |
H17 |
110.402 |
|
C4 |
C2 |
H10 |
107.924 |
|
C4 |
C2 |
H12 |
109.597 |
|
C4 |
C6 |
H18 |
107.896 |
|
C4 |
C6 |
H20 |
109.066 |
|
C5 |
C3 |
H11 |
107.924 |
|
C5 |
C3 |
H13 |
109.597 |
|
C5 |
C7 |
H19 |
107.896 |
|
C5 |
C7 |
H21 |
109.066 |
|
C6 |
C4 |
H14 |
107.738 |
|
C6 |
C4 |
H16 |
110.256 |
|
C6 |
C7 |
H19 |
109.017 |
|
C6 |
C7 |
H21 |
108.053 |
|
C7 |
C5 |
H15 |
107.738 |
|
C7 |
C5 |
H17 |
110.256 |
|
C7 |
C6 |
H18 |
109.017 |
|
C7 |
C6 |
H20 |
108.053 |
|
H8 |
C1 |
H9 |
106.179 |
|
H10 |
C2 |
H12 |
105.913 |
|
H11 |
C3 |
H13 |
105.913 |
|
H14 |
C4 |
H16 |
106.366 |
|
H15 |
C5 |
H17 |
106.366 |
|
H18 |
C6 |
H20 |
106.361 |
|
H19 |
C7 |
H21 |
106.361 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.