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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 C7H12 (Norbornane)
1A1 C2V
1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3853 |
|
0.0000 |
0.0000 |
1.3853 |
| C2 |
0.0000 |
1.1307 |
0.3396 |
|
0.0000 |
1.1307 |
0.3396 |
| C3 |
0.0000 |
-1.1307 |
0.3396 |
|
0.0000 |
-1.1307 |
0.3396 |
| C4 |
1.2510 |
0.7805 |
-0.4925 |
|
1.2510 |
0.7805 |
-0.4925 |
| C5 |
-1.2510 |
0.7805 |
-0.4925 |
|
-1.2510 |
0.7805 |
-0.4925 |
| C6 |
-1.2510 |
-0.7805 |
-0.4925 |
|
-1.2510 |
-0.7805 |
-0.4925 |
| C7 |
1.2510 |
-0.7805 |
-0.4925 |
|
1.2510 |
-0.7805 |
-0.4925 |
| H8 |
-0.8908 |
0.0000 |
2.0224 |
|
-0.8908 |
0.0000 |
2.0224 |
| H9 |
0.8908 |
0.0000 |
2.0224 |
|
0.8908 |
0.0000 |
2.0224 |
| H10 |
0.0000 |
2.1515 |
0.7299 |
|
0.0000 |
2.1515 |
0.7299 |
| H11 |
0.0000 |
-2.1515 |
0.7299 |
|
0.0000 |
-2.1515 |
0.7299 |
| H12 |
2.1552 |
1.1738 |
-0.0175 |
|
2.1552 |
1.1738 |
-0.0175 |
| H13 |
-2.1552 |
-1.1738 |
-0.0175 |
|
-2.1552 |
-1.1738 |
-0.0175 |
| H14 |
2.1552 |
-1.1738 |
-0.0175 |
|
2.1552 |
-1.1738 |
-0.0175 |
| H15 |
-2.1552 |
1.1738 |
-0.0175 |
|
-2.1552 |
1.1738 |
-0.0175 |
| H16 |
1.2027 |
-1.2033 |
-1.5005 |
|
1.2027 |
-1.2033 |
-1.5005 |
| H17 |
-1.2027 |
1.2033 |
-1.5005 |
|
-1.2027 |
1.2033 |
-1.5005 |
| H18 |
1.2027 |
1.2033 |
-1.5005 |
|
1.2027 |
1.2033 |
-1.5005 |
| H19 |
-1.2027 |
-1.2033 |
-1.5005 |
|
-1.2027 |
-1.2033 |
-1.5005 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5401 |
1.5401 |
2.3875 |
2.3875 |
2.3875 |
2.3875 |
1.0952 |
1.0952 |
2.2492 |
2.2492 |
2.8267 |
2.8267 |
2.8267 |
2.8267 |
3.3500 |
3.3500 |
3.3500 |
3.3500 |
| C2 |
1.5401 |
| 2.2614 |
1.5428 |
1.5428 |
2.4311 |
2.4311 |
2.2144 |
2.2144 |
1.0929 |
3.3054 |
2.1850 |
3.1754 |
3.1754 |
2.1850 |
3.2063 |
2.1995 |
2.1995 |
3.2063 |
| C3 |
1.5401 |
2.2614 |
| 2.4311 |
2.4311 |
1.5428 |
1.5428 |
2.2144 |
2.2144 |
3.3054 |
1.0929 |
3.1754 |
2.1850 |
2.1850 |
3.1754 |
2.1995 |
3.2063 |
3.2063 |
2.1995 |
| C4 |
2.3875 |
1.5428 |
2.4311 |
| 2.5021 |
2.9491 |
1.5610 |
3.3943 |
2.6577 |
2.2224 |
3.4141 |
1.0944 |
3.9557 |
2.2051 |
3.4616 |
2.2258 |
2.6862 |
1.0942 |
3.3125 |
| C5 |
2.3875 |
1.5428 |
2.4311 |
2.5021 |
|
1.5610 |
2.9491 |
2.6577 |
3.3943 |
2.2224 |
3.4141 |
3.4616 |
2.2051 |
3.9557 |
1.0944 |
3.3125 |
1.0942 |
2.6862 |
2.2258 |
| C6 |
2.3875 |
2.4311 |
1.5428 |
2.9491 |
1.5610 |
| 2.5021 |
2.6577 |
3.3943 |
3.4141 |
2.2224 |
3.9557 |
1.0944 |
3.4616 |
2.2051 |
2.6862 |
2.2258 |
3.3125 |
1.0942 |
| C7 |
2.3875 |
2.4311 |
1.5428 |
1.5610 |
2.9491 |
2.5021 |
| 3.3943 |
2.6577 |
3.4141 |
2.2224 |
2.2051 |
3.4616 |
1.0944 |
3.9557 |
1.0942 |
3.3125 |
2.2258 |
2.6862 |
| H8 |
1.0952 |
2.2144 |
2.2144 |
3.3943 |
2.6577 |
2.6577 |
3.3943 |
| 1.7816 |
2.6633 |
2.6633 |
3.8493 |
2.6716 |
3.8493 |
2.6716 |
4.2710 |
3.7358 |
4.2710 |
3.7358 |
| H9 |
1.0952 |
2.2144 |
2.2144 |
2.6577 |
3.3943 |
3.3943 |
2.6577 |
1.7816 |
| 2.6633 |
2.6633 |
2.6716 |
3.8493 |
2.6716 |
3.8493 |
3.7358 |
4.2710 |
3.7358 |
4.2710 |
| H10 |
2.2492 |
1.0929 |
3.3054 |
2.2224 |
2.2224 |
3.4141 |
3.4141 |
2.6633 |
2.6633 |
| 4.3031 |
2.4818 |
4.0325 |
4.0325 |
2.4818 |
4.2043 |
2.7056 |
2.7056 |
4.2043 |
| H11 |
2.2492 |
3.3054 |
1.0929 |
3.4141 |
3.4141 |
2.2224 |
2.2224 |
2.6633 |
2.6633 |
4.3031 |
| 4.0325 |
2.4818 |
2.4818 |
4.0325 |
2.7056 |
4.2043 |
4.2043 |
2.7056 |
| H12 |
2.8267 |
2.1850 |
3.1754 |
1.0944 |
3.4616 |
3.9557 |
2.2051 |
3.8493 |
2.6716 |
2.4818 |
4.0325 |
| 4.9083 |
2.3476 |
4.3104 |
2.9593 |
3.6710 |
1.7628 |
4.3733 |
| H13 |
2.8267 |
3.1754 |
2.1850 |
3.9557 |
2.2051 |
1.0944 |
3.4616 |
2.6716 |
3.8493 |
4.0325 |
2.4818 |
4.9083 |
| 4.3104 |
2.3476 |
3.6710 |
2.9593 |
4.3733 |
1.7628 |
| H14 |
2.8267 |
3.1754 |
2.1850 |
2.2051 |
3.9557 |
3.4616 |
1.0944 |
3.8493 |
2.6716 |
4.0325 |
2.4818 |
2.3476 |
4.3104 |
| 4.9083 |
1.7628 |
4.3733 |
2.9593 |
3.6710 |
| H15 |
2.8267 |
2.1850 |
3.1754 |
3.4616 |
1.0944 |
2.2051 |
3.9557 |
2.6716 |
3.8493 |
2.4818 |
4.0325 |
4.3104 |
2.3476 |
4.9083 |
| 4.3733 |
1.7628 |
3.6710 |
2.9593 |
| H16 |
3.3500 |
3.2063 |
2.1995 |
2.2258 |
3.3125 |
2.6862 |
1.0942 |
4.2710 |
3.7358 |
4.2043 |
2.7056 |
2.9593 |
3.6710 |
1.7628 |
4.3733 |
| 3.4026 |
2.4066 |
2.4055 |
| H17 |
3.3500 |
2.1995 |
3.2063 |
2.6862 |
1.0942 |
2.2258 |
3.3125 |
3.7358 |
4.2710 |
2.7056 |
4.2043 |
3.6710 |
2.9593 |
4.3733 |
1.7628 |
3.4026 |
| 2.4055 |
2.4066 |
| H18 |
3.3500 |
2.1995 |
3.2063 |
1.0942 |
2.6862 |
3.3125 |
2.2258 |
4.2710 |
3.7358 |
2.7056 |
4.2043 |
1.7628 |
4.3733 |
2.9593 |
3.6710 |
2.4066 |
2.4055 |
| 3.4026 |
| H19 |
3.3500 |
3.2063 |
2.1995 |
3.3125 |
2.2258 |
1.0942 |
2.6862 |
3.7358 |
4.2710 |
4.2043 |
2.7056 |
4.3733 |
1.7628 |
3.6710 |
2.9593 |
2.4055 |
2.4066 |
3.4026 |
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Maximum atom distance is 4.9083Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.511 |
|
C1 |
C2 |
C5 |
101.511 |
|
C1 |
C3 |
C6 |
101.511 |
|
C1 |
C3 |
C7 |
101.511 |
|
C2 |
C1 |
C3 |
94.474 |
|
C2 |
C4 |
C7 |
103.119 |
|
C2 |
C5 |
C6 |
103.119 |
|
C3 |
C6 |
C5 |
103.119 |
|
C3 |
C7 |
C4 |
103.119 |
|
C4 |
C2 |
C5 |
108.371 |
|
C6 |
C3 |
C7 |
108.371 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.316 |
|
C1 |
C3 |
H11 |
116.316 |
|
C2 |
C1 |
H8 |
113.264 |
|
C2 |
C1 |
H9 |
113.264 |
|
C2 |
C4 |
H12 |
110.748 |
|
C2 |
C4 |
H18 |
111.925 |
|
C2 |
C5 |
H15 |
110.748 |
|
C2 |
C5 |
H17 |
111.925 |
|
C3 |
C1 |
H8 |
113.264 |
|
C3 |
C1 |
H9 |
113.264 |
|
C3 |
C6 |
H13 |
110.748 |
|
C3 |
C6 |
H19 |
111.925 |
|
C3 |
C7 |
H14 |
110.748 |
|
C3 |
C7 |
H16 |
111.925 |
|
C4 |
C2 |
H10 |
113.867 |
|
C4 |
C7 |
H14 |
111.061 |
|
C4 |
C7 |
H16 |
112.730 |
|
C5 |
C2 |
H10 |
113.867 |
|
C5 |
C6 |
H13 |
111.061 |
|
C5 |
C6 |
H19 |
112.730 |
|
C6 |
C3 |
H11 |
113.867 |
|
C6 |
C5 |
H15 |
111.061 |
|
C6 |
C5 |
H17 |
112.730 |
|
C7 |
C3 |
H11 |
113.867 |
|
C7 |
C4 |
H12 |
111.061 |
|
C7 |
C4 |
H18 |
112.730 |
|
H8 |
C1 |
H9 |
108.857 |
|
H12 |
C4 |
H18 |
107.306 |
|
H13 |
C6 |
H19 |
107.306 |
|
H14 |
C7 |
H16 |
107.306 |
|
H15 |
C5 |
H17 |
107.306 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.