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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
M06-2X/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 |
1.7747 |
|
1.7062 |
0.4883 |
0.0000 |
| C2 |
0.7301 |
1.0751 |
0.9579 |
|
0.6251 |
1.2972 |
0.7301 |
| C3 |
-0.7301 |
-1.0751 |
0.9579 |
|
1.2168 |
-0.7700 |
-0.7301 |
| C4 |
0.0000 |
1.5584 |
-0.3035 |
|
-0.7206 |
1.4148 |
0.0000 |
| C5 |
0.0000 |
-1.5584 |
-0.3035 |
|
0.1370 |
-1.5818 |
0.0000 |
| C6 |
0.3018 |
0.7025 |
-1.5395 |
|
-1.6734 |
0.2518 |
0.3018 |
| C7 |
-0.3018 |
-0.7025 |
-1.5395 |
|
-1.2867 |
-1.0990 |
-0.3018 |
| H8 |
-0.7308 |
0.4821 |
2.4348 |
|
2.2082 |
1.1334 |
-0.7308 |
| H9 |
0.7308 |
-0.4821 |
2.4348 |
|
2.4735 |
0.2065 |
0.7308 |
| H10 |
1.7147 |
0.6973 |
0.6533 |
|
0.4362 |
0.8502 |
1.7147 |
| H11 |
-1.7147 |
-0.6973 |
0.6533 |
|
0.8200 |
-0.4906 |
-1.7147 |
| H12 |
0.9316 |
1.9253 |
1.6187 |
|
1.0264 |
2.2963 |
0.9316 |
| H13 |
-0.9316 |
-1.9253 |
1.6187 |
|
2.0859 |
-1.4056 |
-0.9316 |
| H14 |
0.3111 |
2.5862 |
-0.5203 |
|
-1.2118 |
2.3432 |
0.3111 |
| H15 |
-0.3111 |
-2.5862 |
-0.5203 |
|
0.2114 |
-2.6295 |
-0.3111 |
| H16 |
-1.0836 |
1.5988 |
-0.1259 |
|
-0.5610 |
1.5024 |
-1.0836 |
| H17 |
1.0836 |
-1.5988 |
-0.1259 |
|
0.3189 |
-1.5717 |
1.0836 |
| H18 |
1.3934 |
0.6233 |
-1.6377 |
|
-1.7460 |
0.1486 |
1.3934 |
| H19 |
-1.3934 |
-0.6233 |
-1.6377 |
|
-1.4030 |
-1.0499 |
-1.3934 |
| H20 |
-0.0474 |
1.2270 |
-2.4367 |
|
-2.6802 |
0.5091 |
-0.0474 |
| H21 |
0.0474 |
-1.2270 |
-2.4367 |
|
-2.0050 |
-1.8501 |
0.0474 |
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 |
|
1.5349 |
1.5349 |
2.5976 |
2.5976 |
3.4012 |
3.4012 |
1.0965 |
1.0965 |
2.1642 |
2.1642 |
2.1445 |
2.1445 |
3.4716 |
3.4716 |
2.7097 |
2.7097 |
3.7382 |
3.7382 |
4.3867 |
4.3867 |
| C2 |
1.5349 |
| 2.5992 |
1.5356 |
3.0099 |
2.5611 |
3.2345 |
2.1603 |
2.1462 |
1.0977 |
3.0350 |
1.0954 |
3.4928 |
2.1550 |
4.0834 |
2.1768 |
2.9068 |
2.7169 |
3.7591 |
3.4859 |
4.1580 |
| C3 |
1.5349 |
2.5992 |
| 3.0099 |
1.5356 |
3.2345 |
2.5611 |
2.1462 |
2.1603 |
3.0350 |
1.0977 |
3.4928 |
1.0954 |
4.0834 |
2.1550 |
2.9068 |
2.1768 |
3.7591 |
2.7169 |
4.1580 |
3.4859 |
| C4 |
2.5976 |
1.5356 |
3.0099 |
| 3.1169 |
1.5334 |
2.5944 |
3.0317 |
3.4923 |
2.1441 |
2.9907 |
2.1673 |
4.0864 |
1.0955 |
4.1619 |
1.0988 |
3.3427 |
2.1438 |
2.9123 |
2.1593 |
3.5087 |
| C5 |
2.5976 |
3.0099 |
1.5356 |
3.1169 |
| 2.5944 |
1.5334 |
3.4923 |
3.0317 |
2.9907 |
2.1441 |
4.0864 |
2.1673 |
4.1619 |
1.0955 |
3.3427 |
1.0988 |
2.9123 |
2.1438 |
3.5087 |
2.1593 |
| C6 |
3.4012 |
2.5611 |
3.2345 |
1.5334 |
2.5944 |
|
1.5293 |
4.1122 |
4.1692 |
2.6085 |
3.2916 |
3.4446 |
4.2896 |
2.1417 |
3.4972 |
2.1728 |
2.8116 |
1.0988 |
2.1544 |
1.0964 |
2.1431 |
| C7 |
3.4012 |
3.2345 |
2.5611 |
2.5944 |
1.5334 |
1.5293 |
| 4.1692 |
4.1122 |
3.2916 |
2.6085 |
4.2896 |
3.4446 |
3.4972 |
2.1417 |
2.8116 |
2.1728 |
2.1544 |
1.0988 |
2.1431 |
1.0964 |
| H8 |
1.0965 |
2.1603 |
2.1462 |
3.0317 |
3.4923 |
4.1122 |
4.1692 |
| 1.7509 |
3.0332 |
2.3522 |
2.3478 |
2.5499 |
3.7743 |
4.2806 |
2.8158 |
3.7655 |
4.5954 |
4.2716 |
4.9753 |
5.2209 |
| H9 |
1.0965 |
2.1462 |
2.1603 |
3.4923 |
3.0317 |
4.1692 |
4.1122 |
1.7509 |
| 2.3522 |
3.0332 |
2.5499 |
2.3478 |
4.2806 |
3.7743 |
3.7655 |
2.8158 |
4.2716 |
4.5954 |
5.2209 |
4.9753 |
| H10 |
2.1642 |
1.0977 |
3.0350 |
2.1441 |
2.9907 |
2.6085 |
3.2916 |
3.0332 |
2.3522 |
| 3.7022 |
1.7473 |
3.8487 |
2.6297 |
4.0327 |
3.0415 |
2.5055 |
2.3146 |
4.0808 |
3.5964 |
4.0038 |
| H11 |
2.1642 |
3.0350 |
1.0977 |
2.9907 |
2.1441 |
3.2916 |
2.6085 |
2.3522 |
3.0332 |
3.7022 |
| 3.8487 |
1.7473 |
4.0327 |
2.6297 |
2.5055 |
3.0415 |
4.0808 |
2.3146 |
4.0038 |
3.5964 |
| H12 |
2.1445 |
1.0954 |
3.4928 |
2.1673 |
4.0864 |
3.4446 |
4.2896 |
2.3478 |
2.5499 |
1.7473 |
3.8487 |
| 4.2776 |
2.3231 |
5.1452 |
2.6853 |
3.9352 |
3.5372 |
4.7439 |
4.2299 |
5.2119 |
| H13 |
2.1445 |
3.4928 |
1.0954 |
4.0864 |
2.1673 |
4.2896 |
3.4446 |
2.5499 |
2.3478 |
3.8487 |
1.7473 |
4.2776 |
| 5.1452 |
2.3231 |
3.9352 |
2.6853 |
4.7439 |
3.5372 |
5.2119 |
4.2299 |
| H14 |
3.4716 |
2.1550 |
4.0834 |
1.0955 |
4.1619 |
2.1417 |
3.4972 |
3.7743 |
4.2806 |
2.6297 |
4.0327 |
2.3231 |
5.1452 |
| 5.2097 |
1.7538 |
4.2739 |
2.5046 |
3.8019 |
2.3767 |
4.2758 |
| H15 |
3.4716 |
4.0834 |
2.1550 |
4.1619 |
1.0955 |
3.4972 |
2.1417 |
4.2806 |
3.7743 |
4.0327 |
2.6297 |
5.1452 |
2.3231 |
5.2097 |
| 4.2739 |
1.7538 |
3.8019 |
2.5046 |
4.2758 |
2.3767 |
| H16 |
2.7097 |
2.1768 |
2.9068 |
1.0988 |
3.3427 |
2.1728 |
2.8116 |
2.8158 |
3.7655 |
3.0415 |
2.5055 |
2.6853 |
3.9352 |
1.7538 |
4.2739 |
| 3.8628 |
3.0615 |
2.7054 |
2.5596 |
3.8215 |
| H17 |
2.7097 |
2.9068 |
2.1768 |
3.3427 |
1.0988 |
2.8116 |
2.1728 |
3.7655 |
2.8158 |
2.5055 |
3.0415 |
3.9352 |
2.6853 |
4.2739 |
1.7538 |
3.8628 |
| 2.7054 |
3.0615 |
3.8215 |
2.5596 |
| H18 |
3.7382 |
2.7169 |
3.7591 |
2.1438 |
2.9123 |
1.0988 |
2.1544 |
4.5954 |
4.2716 |
2.3146 |
4.0808 |
3.5372 |
4.7439 |
2.5046 |
3.8019 |
3.0615 |
2.7054 |
| 3.0529 |
1.7547 |
2.4235 |
| H19 |
3.7382 |
3.7591 |
2.7169 |
2.9123 |
2.1438 |
2.1544 |
1.0988 |
4.2716 |
4.5954 |
4.0808 |
2.3146 |
4.7439 |
3.5372 |
3.8019 |
2.5046 |
2.7054 |
3.0615 |
3.0529 |
| 2.4235 |
1.7547 |
| H20 |
4.3867 |
3.4859 |
4.1580 |
2.1593 |
3.5087 |
1.0964 |
2.1431 |
4.9753 |
5.2209 |
3.5964 |
4.0038 |
4.2299 |
5.2119 |
2.3767 |
4.2758 |
2.5596 |
3.8215 |
1.7547 |
2.4235 |
| 2.4558 |
| H21 |
4.3867 |
4.1580 |
3.4859 |
3.5087 |
2.1593 |
2.1431 |
1.0964 |
5.2209 |
4.9753 |
4.0038 |
3.5964 |
5.2119 |
4.2299 |
4.2758 |
2.3767 |
3.8215 |
2.5596 |
2.4235 |
1.7547 |
2.4558 |
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Maximum atom distance is 5.2209Å
between atoms H8 and H21.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
115.557 |
|
C1 |
C3 |
C5 |
115.557 |
|
C2 |
C1 |
C3 |
115.705 |
|
C2 |
C4 |
C6 |
113.133 |
|
C3 |
C5 |
C7 |
113.133 |
|
C4 |
C6 |
C7 |
115.793 |
|
C5 |
C7 |
C6 |
115.793 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.467 |
|
C1 |
C2 |
H12 |
108.069 |
|
C1 |
C3 |
H11 |
109.467 |
|
C1 |
C3 |
H13 |
108.069 |
|
C2 |
C1 |
H8 |
109.234 |
|
C2 |
C1 |
H9 |
108.137 |
|
C2 |
C4 |
H14 |
108.836 |
|
C2 |
C4 |
H16 |
110.346 |
|
C3 |
C1 |
H8 |
108.137 |
|
C3 |
C1 |
H9 |
109.234 |
|
C3 |
C5 |
H15 |
108.836 |
|
C3 |
C5 |
H17 |
110.346 |
|
C4 |
C2 |
H10 |
107.868 |
|
C4 |
C2 |
H12 |
109.795 |
|
C4 |
C6 |
H18 |
107.928 |
|
C4 |
C6 |
H20 |
109.265 |
|
C5 |
C3 |
H11 |
107.868 |
|
C5 |
C3 |
H13 |
109.795 |
|
C5 |
C7 |
H19 |
107.928 |
|
C5 |
C7 |
H21 |
109.265 |
|
C6 |
C4 |
H14 |
107.953 |
|
C6 |
C4 |
H16 |
110.175 |
|
C6 |
C7 |
H19 |
109.020 |
|
C6 |
C7 |
H21 |
108.283 |
|
C7 |
C5 |
H15 |
107.953 |
|
C7 |
C5 |
H17 |
110.175 |
|
C7 |
C6 |
H18 |
109.020 |
|
C7 |
C6 |
H20 |
108.283 |
|
H8 |
C1 |
H9 |
105.962 |
|
H10 |
C2 |
H12 |
105.637 |
|
H11 |
C3 |
H13 |
105.637 |
|
H14 |
C4 |
H16 |
106.116 |
|
H15 |
C5 |
H17 |
106.116 |
|
H18 |
C6 |
H20 |
106.131 |
|
H19 |
C7 |
H21 |
106.131 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.