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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 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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3855 |
|
0.0000 |
0.0000 |
1.3855 |
| C2 |
0.0000 |
1.1306 |
0.3385 |
|
0.0000 |
1.1306 |
0.3385 |
| C3 |
0.0000 |
-1.1306 |
0.3385 |
|
0.0000 |
-1.1306 |
0.3385 |
| C4 |
1.2528 |
0.7809 |
-0.4922 |
|
1.2528 |
0.7809 |
-0.4922 |
| C5 |
-1.2528 |
0.7809 |
-0.4922 |
|
-1.2528 |
0.7809 |
-0.4922 |
| C6 |
-1.2528 |
-0.7809 |
-0.4922 |
|
-1.2528 |
-0.7809 |
-0.4922 |
| C7 |
1.2528 |
-0.7809 |
-0.4922 |
|
1.2528 |
-0.7809 |
-0.4922 |
| H8 |
-0.8874 |
0.0000 |
2.0207 |
|
-0.8874 |
0.0000 |
2.0207 |
| H9 |
0.8874 |
0.0000 |
2.0207 |
|
0.8874 |
0.0000 |
2.0207 |
| H10 |
0.0000 |
2.1474 |
0.7276 |
|
0.0000 |
2.1474 |
0.7276 |
| H11 |
0.0000 |
-2.1474 |
0.7276 |
|
0.0000 |
-2.1474 |
0.7276 |
| H12 |
2.1534 |
1.1731 |
-0.0181 |
|
2.1534 |
1.1731 |
-0.0181 |
| H13 |
-2.1534 |
-1.1731 |
-0.0181 |
|
-2.1534 |
-1.1731 |
-0.0181 |
| H14 |
2.1534 |
-1.1731 |
-0.0181 |
|
2.1534 |
-1.1731 |
-0.0181 |
| H15 |
-2.1534 |
1.1731 |
-0.0181 |
|
-2.1534 |
1.1731 |
-0.0181 |
| H16 |
1.2066 |
-1.2021 |
-1.4968 |
|
1.2066 |
-1.2021 |
-1.4968 |
| H17 |
-1.2066 |
1.2021 |
-1.4968 |
|
-1.2066 |
1.2021 |
-1.4968 |
| H18 |
1.2066 |
1.2021 |
-1.4968 |
|
1.2066 |
1.2021 |
-1.4968 |
| H19 |
-1.2066 |
-1.2021 |
-1.4968 |
|
-1.2066 |
-1.2021 |
-1.4968 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5410 |
1.5410 |
2.3885 |
2.3885 |
2.3885 |
2.3885 |
1.0913 |
1.0913 |
2.2460 |
2.2460 |
2.8255 |
2.8255 |
2.8255 |
2.8255 |
3.3480 |
3.3480 |
3.3480 |
3.3480 |
| C2 |
1.5410 |
| 2.2612 |
1.5433 |
1.5433 |
2.4317 |
2.4317 |
2.2126 |
2.2126 |
1.0888 |
3.3010 |
2.1832 |
3.1736 |
3.1736 |
2.1832 |
3.2040 |
2.1976 |
2.1976 |
3.2040 |
| C3 |
1.5410 |
2.2612 |
| 2.4317 |
2.4317 |
1.5433 |
1.5433 |
2.2126 |
2.2126 |
3.3010 |
1.0888 |
3.1736 |
2.1832 |
2.1832 |
3.1736 |
2.1976 |
3.2040 |
3.2040 |
2.1976 |
| C4 |
2.3885 |
1.5433 |
2.4317 |
| 2.5056 |
2.9525 |
1.5617 |
3.3918 |
2.6566 |
2.2192 |
3.4106 |
1.0908 |
3.9554 |
2.2032 |
3.4614 |
2.2235 |
2.6900 |
1.0904 |
3.3152 |
| C5 |
2.3885 |
1.5433 |
2.4317 |
2.5056 |
|
1.5617 |
2.9525 |
2.6566 |
3.3918 |
2.2192 |
3.4106 |
3.4614 |
2.2032 |
3.9554 |
1.0908 |
3.3152 |
1.0904 |
2.6900 |
2.2235 |
| C6 |
2.3885 |
2.4317 |
1.5433 |
2.9525 |
1.5617 |
| 2.5056 |
2.6566 |
3.3918 |
3.4106 |
2.2192 |
3.9554 |
1.0908 |
3.4614 |
2.2032 |
2.6900 |
2.2235 |
3.3152 |
1.0904 |
| C7 |
2.3885 |
2.4317 |
1.5433 |
1.5617 |
2.9525 |
2.5056 |
| 3.3918 |
2.6566 |
3.4106 |
2.2192 |
2.2032 |
3.4614 |
1.0908 |
3.9554 |
1.0904 |
3.3152 |
2.2235 |
2.6900 |
| H8 |
1.0913 |
2.2126 |
2.2126 |
3.3918 |
2.6566 |
2.6566 |
3.3918 |
| 1.7747 |
2.6591 |
2.6591 |
3.8444 |
2.6713 |
3.8444 |
2.6713 |
4.2665 |
3.7310 |
4.2665 |
3.7310 |
| H9 |
1.0913 |
2.2126 |
2.2126 |
2.6566 |
3.3918 |
3.3918 |
2.6566 |
1.7747 |
| 2.6591 |
2.6591 |
2.6713 |
3.8444 |
2.6713 |
3.8444 |
3.7310 |
4.2665 |
3.7310 |
4.2665 |
| H10 |
2.2460 |
1.0888 |
3.3010 |
2.2192 |
2.2192 |
3.4106 |
3.4106 |
2.6591 |
2.6591 |
| 4.2949 |
2.4784 |
4.0273 |
4.0273 |
2.4784 |
4.1981 |
2.7014 |
2.7014 |
4.1981 |
| H11 |
2.2460 |
3.3010 |
1.0888 |
3.4106 |
3.4106 |
2.2192 |
2.2192 |
2.6591 |
2.6591 |
4.2949 |
| 4.0273 |
2.4784 |
2.4784 |
4.0273 |
2.7014 |
4.1981 |
4.1981 |
2.7014 |
| H12 |
2.8255 |
2.1832 |
3.1736 |
1.0908 |
3.4614 |
3.9554 |
2.2032 |
3.8444 |
2.6713 |
2.4784 |
4.0273 |
| 4.9045 |
2.3462 |
4.3069 |
2.9538 |
3.6712 |
1.7561 |
4.3725 |
| H13 |
2.8255 |
3.1736 |
2.1832 |
3.9554 |
2.2032 |
1.0908 |
3.4614 |
2.6713 |
3.8444 |
4.0273 |
2.4784 |
4.9045 |
| 4.3069 |
2.3462 |
3.6712 |
2.9538 |
4.3725 |
1.7561 |
| H14 |
2.8255 |
3.1736 |
2.1832 |
2.2032 |
3.9554 |
3.4614 |
1.0908 |
3.8444 |
2.6713 |
4.0273 |
2.4784 |
2.3462 |
4.3069 |
| 4.9045 |
1.7561 |
4.3725 |
2.9538 |
3.6712 |
| H15 |
2.8255 |
2.1832 |
3.1736 |
3.4614 |
1.0908 |
2.2032 |
3.9554 |
2.6713 |
3.8444 |
2.4784 |
4.0273 |
4.3069 |
2.3462 |
4.9045 |
| 4.3725 |
1.7561 |
3.6712 |
2.9538 |
| H16 |
3.3480 |
3.2040 |
2.1976 |
2.2235 |
3.3152 |
2.6900 |
1.0904 |
4.2665 |
3.7310 |
4.1981 |
2.7014 |
2.9538 |
3.6712 |
1.7561 |
4.3725 |
| 3.4066 |
2.4043 |
2.4133 |
| H17 |
3.3480 |
2.1976 |
3.2040 |
2.6900 |
1.0904 |
2.2235 |
3.3152 |
3.7310 |
4.2665 |
2.7014 |
4.1981 |
3.6712 |
2.9538 |
4.3725 |
1.7561 |
3.4066 |
| 2.4133 |
2.4043 |
| H18 |
3.3480 |
2.1976 |
3.2040 |
1.0904 |
2.6900 |
3.3152 |
2.2235 |
4.2665 |
3.7310 |
2.7014 |
4.1981 |
1.7561 |
4.3725 |
2.9538 |
3.6712 |
2.4043 |
2.4133 |
| 3.4066 |
| H19 |
3.3480 |
3.2040 |
2.1976 |
3.3152 |
2.2235 |
1.0904 |
2.6900 |
3.7310 |
4.2665 |
4.1981 |
2.7014 |
4.3725 |
1.7561 |
3.6712 |
2.9538 |
2.4133 |
2.4043 |
3.4066 |
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Maximum atom distance is 4.9045Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.505 |
|
C1 |
C2 |
C5 |
101.505 |
|
C1 |
C3 |
C6 |
101.505 |
|
C1 |
C3 |
C7 |
101.505 |
|
C2 |
C1 |
C3 |
94.393 |
|
C2 |
C4 |
C7 |
103.097 |
|
C2 |
C5 |
C6 |
103.097 |
|
C3 |
C6 |
C5 |
103.097 |
|
C3 |
C7 |
C4 |
103.097 |
|
C4 |
C2 |
C5 |
108.540 |
|
C6 |
C3 |
C7 |
108.540 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.256 |
|
C1 |
C3 |
H11 |
116.256 |
|
C2 |
C1 |
H8 |
113.297 |
|
C2 |
C1 |
H9 |
113.297 |
|
C2 |
C4 |
H12 |
110.784 |
|
C2 |
C4 |
H18 |
111.960 |
|
C2 |
C5 |
H15 |
110.784 |
|
C2 |
C5 |
H17 |
111.960 |
|
C3 |
C1 |
H8 |
113.297 |
|
C3 |
C1 |
H9 |
113.297 |
|
C3 |
C6 |
H13 |
110.784 |
|
C3 |
C6 |
H19 |
111.960 |
|
C3 |
C7 |
H14 |
110.784 |
|
C3 |
C7 |
H16 |
111.960 |
|
C4 |
C2 |
H10 |
113.828 |
|
C4 |
C7 |
H14 |
111.077 |
|
C4 |
C7 |
H16 |
112.728 |
|
C5 |
C2 |
H10 |
113.828 |
|
C5 |
C6 |
H13 |
111.077 |
|
C5 |
C6 |
H19 |
112.728 |
|
C6 |
C3 |
H11 |
113.828 |
|
C6 |
C5 |
H15 |
111.077 |
|
C6 |
C5 |
H17 |
112.728 |
|
C7 |
C3 |
H11 |
113.828 |
|
C7 |
C4 |
H12 |
111.077 |
|
C7 |
C4 |
H18 |
112.728 |
|
H8 |
C1 |
H9 |
108.809 |
|
H12 |
C4 |
H18 |
107.248 |
|
H13 |
C6 |
H19 |
107.248 |
|
H14 |
C7 |
H16 |
107.248 |
|
H15 |
C5 |
H17 |
107.248 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.