|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBE/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3890 |
|
0.0000 |
0.0000 |
1.3890 |
| C2 |
0.0000 |
1.1345 |
0.3413 |
|
0.0000 |
1.1345 |
0.3413 |
| C3 |
0.0000 |
-1.1345 |
0.3413 |
|
0.0000 |
-1.1345 |
0.3413 |
| C4 |
1.2543 |
0.7825 |
-0.4940 |
|
1.2543 |
0.7825 |
-0.4940 |
| C5 |
-1.2543 |
0.7825 |
-0.4940 |
|
-1.2543 |
0.7825 |
-0.4940 |
| C6 |
-1.2543 |
-0.7825 |
-0.4940 |
|
-1.2543 |
-0.7825 |
-0.4940 |
| C7 |
1.2543 |
-0.7825 |
-0.4940 |
|
1.2543 |
-0.7825 |
-0.4940 |
| H8 |
-0.8963 |
0.0000 |
2.0313 |
|
-0.8963 |
0.0000 |
2.0313 |
| H9 |
0.8963 |
0.0000 |
2.0313 |
|
0.8963 |
0.0000 |
2.0313 |
| H10 |
0.0000 |
2.1618 |
0.7361 |
|
0.0000 |
2.1618 |
0.7361 |
| H11 |
0.0000 |
-2.1618 |
0.7361 |
|
0.0000 |
-2.1618 |
0.7361 |
| H12 |
2.1655 |
1.1810 |
-0.0191 |
|
2.1655 |
1.1810 |
-0.0191 |
| H13 |
-2.1655 |
-1.1810 |
-0.0191 |
|
-2.1655 |
-1.1810 |
-0.0191 |
| H14 |
2.1655 |
-1.1810 |
-0.0191 |
|
2.1655 |
-1.1810 |
-0.0191 |
| H15 |
-2.1655 |
1.1810 |
-0.0191 |
|
-2.1655 |
1.1810 |
-0.0191 |
| H16 |
1.2057 |
-1.2098 |
-1.5083 |
|
1.2057 |
-1.2098 |
-1.5083 |
| H17 |
-1.2057 |
1.2098 |
-1.5083 |
|
-1.2057 |
1.2098 |
-1.5083 |
| H18 |
1.2057 |
1.2098 |
-1.5083 |
|
1.2057 |
1.2098 |
-1.5083 |
| H19 |
-1.2057 |
-1.2098 |
-1.5083 |
|
-1.2057 |
-1.2098 |
-1.5083 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5443 |
1.5443 |
2.3940 |
2.3940 |
2.3940 |
2.3940 |
1.1026 |
1.1026 |
2.2582 |
2.2582 |
2.8402 |
2.8402 |
2.8402 |
2.8402 |
3.3633 |
3.3633 |
3.3633 |
3.3633 |
| C2 |
1.5443 |
| 2.2691 |
1.5476 |
1.5476 |
2.4385 |
2.4385 |
2.2241 |
2.2241 |
1.1005 |
3.3198 |
2.1958 |
3.1908 |
3.1908 |
2.1958 |
3.2204 |
2.2092 |
2.2092 |
3.2204 |
| C3 |
1.5443 |
2.2691 |
| 2.4385 |
2.4385 |
1.5476 |
1.5476 |
2.2241 |
2.2241 |
3.3198 |
1.1005 |
3.1908 |
2.1958 |
2.1958 |
3.1908 |
2.2092 |
3.2204 |
3.2204 |
2.2092 |
| C4 |
2.3940 |
1.5476 |
2.4385 |
| 2.5086 |
2.9568 |
1.5651 |
3.4080 |
2.6679 |
2.2335 |
3.4286 |
1.1021 |
3.9720 |
2.2161 |
3.4756 |
2.2362 |
2.6950 |
1.1017 |
3.3242 |
| C5 |
2.3940 |
1.5476 |
2.4385 |
2.5086 |
|
1.5651 |
2.9568 |
2.6679 |
3.4080 |
2.2335 |
3.4286 |
3.4756 |
2.2161 |
3.9720 |
1.1021 |
3.3242 |
1.1017 |
2.6950 |
2.2362 |
| C6 |
2.3940 |
2.4385 |
1.5476 |
2.9568 |
1.5651 |
| 2.5086 |
2.6679 |
3.4080 |
3.4286 |
2.2335 |
3.9720 |
1.1021 |
3.4756 |
2.2161 |
2.6950 |
2.2362 |
3.3242 |
1.1017 |
| C7 |
2.3940 |
2.4385 |
1.5476 |
1.5651 |
2.9568 |
2.5086 |
| 3.4080 |
2.6679 |
3.4286 |
2.2335 |
2.2161 |
3.4756 |
1.1021 |
3.9720 |
1.1017 |
3.3242 |
2.2362 |
2.6950 |
| H8 |
1.1026 |
2.2241 |
2.2241 |
3.4080 |
2.6679 |
2.6679 |
3.4080 |
| 1.7925 |
2.6747 |
2.6747 |
3.8695 |
2.6851 |
3.8695 |
2.6851 |
4.2908 |
3.7534 |
4.2908 |
3.7534 |
| H9 |
1.1026 |
2.2241 |
2.2241 |
2.6679 |
3.4080 |
3.4080 |
2.6679 |
1.7925 |
| 2.6747 |
2.6747 |
2.6851 |
3.8695 |
2.6851 |
3.8695 |
3.7534 |
4.2908 |
3.7534 |
4.2908 |
| H10 |
2.2582 |
1.1005 |
3.3198 |
2.2335 |
2.2335 |
3.4286 |
3.4286 |
2.6747 |
2.6747 |
| 4.3235 |
2.4943 |
4.0539 |
4.0539 |
2.4943 |
4.2259 |
2.7198 |
2.7198 |
4.2259 |
| H11 |
2.2582 |
3.3198 |
1.1005 |
3.4286 |
3.4286 |
2.2335 |
2.2335 |
2.6747 |
2.6747 |
4.3235 |
| 4.0539 |
2.4943 |
2.4943 |
4.0539 |
2.7198 |
4.2259 |
4.2259 |
2.7198 |
| H12 |
2.8402 |
2.1958 |
3.1908 |
1.1021 |
3.4756 |
3.9720 |
2.2161 |
3.8695 |
2.6851 |
2.4943 |
4.0539 |
| 4.9333 |
2.3620 |
4.3311 |
2.9757 |
3.6856 |
1.7720 |
4.3931 |
| H13 |
2.8402 |
3.1908 |
2.1958 |
3.9720 |
2.2161 |
1.1021 |
3.4756 |
2.6851 |
3.8695 |
4.0539 |
2.4943 |
4.9333 |
| 4.3311 |
2.3620 |
3.6856 |
2.9757 |
4.3931 |
1.7720 |
| H14 |
2.8402 |
3.1908 |
2.1958 |
2.2161 |
3.9720 |
3.4756 |
1.1021 |
3.8695 |
2.6851 |
4.0539 |
2.4943 |
2.3620 |
4.3311 |
| 4.9333 |
1.7720 |
4.3931 |
2.9757 |
3.6856 |
| H15 |
2.8402 |
2.1958 |
3.1908 |
3.4756 |
1.1021 |
2.2161 |
3.9720 |
2.6851 |
3.8695 |
2.4943 |
4.0539 |
4.3311 |
2.3620 |
4.9333 |
| 4.3931 |
1.7720 |
3.6856 |
2.9757 |
| H16 |
3.3633 |
3.2204 |
2.2092 |
2.2362 |
3.3242 |
2.6950 |
1.1017 |
4.2908 |
3.7534 |
4.2259 |
2.7198 |
2.9757 |
3.6856 |
1.7720 |
4.3931 |
| 3.4160 |
2.4196 |
2.4114 |
| H17 |
3.3633 |
2.2092 |
3.2204 |
2.6950 |
1.1017 |
2.2362 |
3.3242 |
3.7534 |
4.2908 |
2.7198 |
4.2259 |
3.6856 |
2.9757 |
4.3931 |
1.7720 |
3.4160 |
| 2.4114 |
2.4196 |
| H18 |
3.3633 |
2.2092 |
3.2204 |
1.1017 |
2.6950 |
3.3242 |
2.2362 |
4.2908 |
3.7534 |
2.7198 |
4.2259 |
1.7720 |
4.3931 |
2.9757 |
3.6856 |
2.4196 |
2.4114 |
| 3.4160 |
| H19 |
3.3633 |
3.2204 |
2.2092 |
3.3242 |
2.2362 |
1.1017 |
2.6950 |
3.7534 |
4.2908 |
4.2259 |
2.7198 |
4.3931 |
1.7720 |
3.6856 |
2.9757 |
2.4114 |
2.4196 |
3.4160 |
|
Maximum atom distance is 4.9333Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.483 |
|
C1 |
C2 |
C5 |
101.483 |
|
C1 |
C3 |
C6 |
101.483 |
|
C1 |
C3 |
C7 |
101.483 |
|
C2 |
C1 |
C3 |
94.559 |
|
C2 |
C4 |
C7 |
103.147 |
|
C2 |
C5 |
C6 |
103.147 |
|
C3 |
C6 |
C5 |
103.147 |
|
C3 |
C7 |
C4 |
103.147 |
|
C4 |
C2 |
C5 |
108.294 |
|
C6 |
C3 |
C7 |
108.294 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.257 |
|
C1 |
C3 |
H11 |
116.257 |
|
C2 |
C1 |
H8 |
113.278 |
|
C2 |
C1 |
H9 |
113.278 |
|
C2 |
C4 |
H12 |
110.814 |
|
C2 |
C4 |
H18 |
111.898 |
|
C2 |
C5 |
H15 |
110.814 |
|
C2 |
C5 |
H17 |
111.898 |
|
C3 |
C1 |
H8 |
113.278 |
|
C3 |
C1 |
H9 |
113.278 |
|
C3 |
C6 |
H13 |
110.814 |
|
C3 |
C6 |
H19 |
111.898 |
|
C3 |
C7 |
H14 |
110.814 |
|
C3 |
C7 |
H16 |
111.898 |
|
C4 |
C2 |
H10 |
113.950 |
|
C4 |
C7 |
H14 |
111.195 |
|
C4 |
C7 |
H16 |
112.818 |
|
C5 |
C2 |
H10 |
113.950 |
|
C5 |
C6 |
H13 |
111.195 |
|
C5 |
C6 |
H19 |
112.818 |
|
C6 |
C3 |
H11 |
113.950 |
|
C6 |
C5 |
H15 |
111.195 |
|
C6 |
C5 |
H17 |
112.818 |
|
C7 |
C3 |
H11 |
113.950 |
|
C7 |
C4 |
H12 |
111.195 |
|
C7 |
C4 |
H18 |
112.818 |
|
H8 |
C1 |
H9 |
108.746 |
|
H12 |
C4 |
H18 |
107.037 |
|
H13 |
C6 |
H19 |
107.037 |
|
H14 |
C7 |
H16 |
107.037 |
|
H15 |
C5 |
H17 |
107.037 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.