|
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
HF/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3797 |
|
0.0000 |
0.0000 |
1.3797 |
| C2 |
0.0000 |
1.1271 |
0.3352 |
|
0.0000 |
1.1271 |
0.3352 |
| C3 |
0.0000 |
-1.1271 |
0.3352 |
|
0.0000 |
-1.1271 |
0.3352 |
| C4 |
1.2518 |
0.7763 |
-0.4888 |
|
1.2518 |
0.7763 |
-0.4888 |
| C5 |
-1.2518 |
0.7763 |
-0.4888 |
|
-1.2518 |
0.7763 |
-0.4888 |
| C6 |
-1.2518 |
-0.7763 |
-0.4888 |
|
-1.2518 |
-0.7763 |
-0.4888 |
| C7 |
1.2518 |
-0.7763 |
-0.4888 |
|
1.2518 |
-0.7763 |
-0.4888 |
| H8 |
-0.8829 |
0.0000 |
2.0092 |
|
-0.8829 |
0.0000 |
2.0092 |
| H9 |
0.8829 |
0.0000 |
2.0092 |
|
0.8829 |
0.0000 |
2.0092 |
| H10 |
0.0000 |
2.1357 |
0.7250 |
|
0.0000 |
2.1357 |
0.7250 |
| H11 |
0.0000 |
-2.1357 |
0.7250 |
|
0.0000 |
-2.1357 |
0.7250 |
| H12 |
2.1461 |
1.1717 |
-0.0213 |
|
2.1461 |
1.1717 |
-0.0213 |
| H13 |
-2.1461 |
-1.1717 |
-0.0213 |
|
-2.1461 |
-1.1717 |
-0.0213 |
| H14 |
2.1461 |
-1.1717 |
-0.0213 |
|
2.1461 |
-1.1717 |
-0.0213 |
| H15 |
-2.1461 |
1.1717 |
-0.0213 |
|
-2.1461 |
1.1717 |
-0.0213 |
| H16 |
1.2047 |
-1.1923 |
-1.4882 |
|
1.2047 |
-1.1923 |
-1.4882 |
| H17 |
-1.2047 |
1.1923 |
-1.4882 |
|
-1.2047 |
1.1923 |
-1.4882 |
| H18 |
1.2047 |
1.1923 |
-1.4882 |
|
1.2047 |
1.1923 |
-1.4882 |
| H19 |
-1.2047 |
-1.1923 |
-1.4882 |
|
-1.2047 |
-1.1923 |
-1.4882 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5367 |
1.5367 |
2.3793 |
2.3793 |
2.3793 |
2.3793 |
1.0843 |
1.0843 |
2.2338 |
2.2338 |
2.8180 |
2.8180 |
2.8180 |
2.8180 |
3.3313 |
3.3313 |
3.3313 |
3.3313 |
| C2 |
1.5367 |
| 2.2543 |
1.5392 |
1.5392 |
2.4226 |
2.4226 |
2.2027 |
2.2027 |
1.0813 |
3.2860 |
2.1759 |
3.1650 |
3.1650 |
2.1759 |
3.1869 |
2.1864 |
2.1864 |
3.1869 |
| C3 |
1.5367 |
2.2543 |
| 2.4226 |
2.4226 |
1.5392 |
1.5392 |
2.2027 |
2.2027 |
3.2860 |
1.0813 |
3.1650 |
2.1759 |
2.1759 |
3.1650 |
2.1864 |
3.1869 |
3.1869 |
2.1864 |
| C4 |
2.3793 |
1.5392 |
2.4226 |
| 2.5036 |
2.9460 |
1.5527 |
3.3763 |
2.6417 |
2.2109 |
3.3941 |
1.0838 |
3.9445 |
2.1939 |
3.4526 |
2.2083 |
2.6845 |
1.0835 |
3.3029 |
| C5 |
2.3793 |
1.5392 |
2.4226 |
2.5036 |
|
1.5527 |
2.9460 |
2.6417 |
3.3763 |
2.2109 |
3.3941 |
3.4526 |
2.1939 |
3.9445 |
1.0838 |
3.3029 |
1.0835 |
2.6845 |
2.2083 |
| C6 |
2.3793 |
2.4226 |
1.5392 |
2.9460 |
1.5527 |
| 2.5036 |
2.6417 |
3.3763 |
3.3941 |
2.2109 |
3.9445 |
1.0838 |
3.4526 |
2.1939 |
2.6845 |
2.2083 |
3.3029 |
1.0835 |
| C7 |
2.3793 |
2.4226 |
1.5392 |
1.5527 |
2.9460 |
2.5036 |
| 3.3763 |
2.6417 |
3.3941 |
2.2109 |
2.1939 |
3.4526 |
1.0838 |
3.9445 |
1.0835 |
3.3029 |
2.2083 |
2.6845 |
| H8 |
1.0843 |
2.2027 |
2.2027 |
3.3763 |
2.6417 |
2.6417 |
3.3763 |
| 1.7657 |
2.6438 |
2.6438 |
3.8301 |
2.6629 |
3.8301 |
2.6629 |
4.2439 |
3.7090 |
4.2439 |
3.7090 |
| H9 |
1.0843 |
2.2027 |
2.2027 |
2.6417 |
3.3763 |
3.3763 |
2.6417 |
1.7657 |
| 2.6438 |
2.6438 |
2.6629 |
3.8301 |
2.6629 |
3.8301 |
3.7090 |
4.2439 |
3.7090 |
4.2439 |
| H10 |
2.2338 |
1.0813 |
3.2860 |
2.2109 |
2.2109 |
3.3941 |
3.3941 |
2.6438 |
2.6438 |
| 4.2714 |
2.4682 |
4.0126 |
4.0126 |
2.4682 |
4.1743 |
2.6906 |
2.6906 |
4.1743 |
| H11 |
2.2338 |
3.2860 |
1.0813 |
3.3941 |
3.3941 |
2.2109 |
2.2109 |
2.6438 |
2.6438 |
4.2714 |
| 4.0126 |
2.4682 |
2.4682 |
4.0126 |
2.6906 |
4.1743 |
4.1743 |
2.6906 |
| H12 |
2.8180 |
2.1759 |
3.1650 |
1.0838 |
3.4526 |
3.9445 |
2.1939 |
3.8301 |
2.6629 |
2.4682 |
4.0126 |
| 4.8902 |
2.3434 |
4.2921 |
2.9371 |
3.6579 |
1.7430 |
4.3553 |
| H13 |
2.8180 |
3.1650 |
2.1759 |
3.9445 |
2.1939 |
1.0838 |
3.4526 |
2.6629 |
3.8301 |
4.0126 |
2.4682 |
4.8902 |
| 4.2921 |
2.3434 |
3.6579 |
2.9371 |
4.3553 |
1.7430 |
| H14 |
2.8180 |
3.1650 |
2.1759 |
2.1939 |
3.9445 |
3.4526 |
1.0838 |
3.8301 |
2.6629 |
4.0126 |
2.4682 |
2.3434 |
4.2921 |
| 4.8902 |
1.7430 |
4.3553 |
2.9371 |
3.6579 |
| H15 |
2.8180 |
2.1759 |
3.1650 |
3.4526 |
1.0838 |
2.1939 |
3.9445 |
2.6629 |
3.8301 |
2.4682 |
4.0126 |
4.2921 |
2.3434 |
4.8902 |
| 4.3553 |
1.7430 |
3.6579 |
2.9371 |
| H16 |
3.3313 |
3.1869 |
2.1864 |
2.2083 |
3.3029 |
2.6845 |
1.0835 |
4.2439 |
3.7090 |
4.1743 |
2.6906 |
2.9371 |
3.6579 |
1.7430 |
4.3553 |
| 3.3900 |
2.3847 |
2.4095 |
| H17 |
3.3313 |
2.1864 |
3.1869 |
2.6845 |
1.0835 |
2.2083 |
3.3029 |
3.7090 |
4.2439 |
2.6906 |
4.1743 |
3.6579 |
2.9371 |
4.3553 |
1.7430 |
3.3900 |
| 2.4095 |
2.3847 |
| H18 |
3.3313 |
2.1864 |
3.1869 |
1.0835 |
2.6845 |
3.3029 |
2.2083 |
4.2439 |
3.7090 |
2.6906 |
4.1743 |
1.7430 |
4.3553 |
2.9371 |
3.6579 |
2.3847 |
2.4095 |
| 3.3900 |
| H19 |
3.3313 |
3.1869 |
2.1864 |
3.3029 |
2.2083 |
1.0835 |
2.6845 |
3.7090 |
4.2439 |
4.1743 |
2.6906 |
4.3553 |
1.7430 |
3.6579 |
2.9371 |
2.4095 |
2.3847 |
3.3900 |
|
Maximum atom distance is 4.8902Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.345 |
|
C1 |
C2 |
C5 |
101.345 |
|
C1 |
C3 |
C6 |
101.345 |
|
C1 |
C3 |
C7 |
101.345 |
|
C2 |
C1 |
C3 |
94.362 |
|
C2 |
C4 |
C7 |
103.174 |
|
C2 |
C5 |
C6 |
103.174 |
|
C3 |
C6 |
C5 |
103.174 |
|
C3 |
C7 |
C4 |
103.174 |
|
C4 |
C2 |
C5 |
108.836 |
|
C6 |
C3 |
C7 |
108.836 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.052 |
|
C1 |
C3 |
H11 |
116.052 |
|
C2 |
C1 |
H8 |
113.241 |
|
C2 |
C1 |
H9 |
113.241 |
|
C2 |
C4 |
H12 |
110.916 |
|
C2 |
C4 |
H18 |
111.776 |
|
C2 |
C5 |
H15 |
110.916 |
|
C2 |
C5 |
H17 |
111.776 |
|
C3 |
C1 |
H8 |
113.241 |
|
C3 |
C1 |
H9 |
113.241 |
|
C3 |
C6 |
H13 |
110.916 |
|
C3 |
C6 |
H19 |
111.776 |
|
C3 |
C7 |
H14 |
110.916 |
|
C3 |
C7 |
H16 |
111.776 |
|
C4 |
C2 |
H10 |
113.927 |
|
C4 |
C7 |
H14 |
111.394 |
|
C4 |
C7 |
H16 |
112.578 |
|
C5 |
C2 |
H10 |
113.927 |
|
C5 |
C6 |
H13 |
111.394 |
|
C5 |
C6 |
H19 |
112.578 |
|
C6 |
C3 |
H11 |
113.927 |
|
C6 |
C5 |
H15 |
111.394 |
|
C6 |
C5 |
H17 |
112.578 |
|
C7 |
C3 |
H11 |
113.927 |
|
C7 |
C4 |
H12 |
111.394 |
|
C7 |
C4 |
H18 |
112.578 |
|
H8 |
C1 |
H9 |
109.021 |
|
H12 |
C4 |
H18 |
107.076 |
|
H13 |
C6 |
H19 |
107.076 |
|
H14 |
C7 |
H16 |
107.076 |
|
H15 |
C5 |
H17 |
107.076 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.