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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
B3LYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4029 |
|
0.0000 |
0.0000 |
1.4029 |
| C2 |
0.0000 |
1.1439 |
0.3490 |
|
0.0000 |
1.1439 |
0.3490 |
| C3 |
0.0000 |
-1.1439 |
0.3490 |
|
0.0000 |
-1.1439 |
0.3490 |
| C4 |
1.2559 |
0.7891 |
-0.5001 |
|
1.2559 |
0.7891 |
-0.5001 |
| C5 |
-1.2559 |
0.7891 |
-0.5001 |
|
-1.2559 |
0.7891 |
-0.5001 |
| C6 |
-1.2559 |
-0.7891 |
-0.5001 |
|
-1.2559 |
-0.7891 |
-0.5001 |
| C7 |
1.2559 |
-0.7891 |
-0.5001 |
|
1.2559 |
-0.7891 |
-0.5001 |
| H8 |
-0.8976 |
0.0000 |
2.0297 |
|
-0.8976 |
0.0000 |
2.0297 |
| H9 |
0.8976 |
0.0000 |
2.0297 |
|
0.8976 |
0.0000 |
2.0297 |
| H10 |
0.0000 |
2.1623 |
0.7417 |
|
0.0000 |
2.1623 |
0.7417 |
| H11 |
0.0000 |
-2.1623 |
0.7417 |
|
0.0000 |
-2.1623 |
0.7417 |
| H12 |
2.1642 |
1.1758 |
-0.0260 |
|
2.1642 |
1.1758 |
-0.0260 |
| H13 |
-2.1642 |
-1.1758 |
-0.0260 |
|
-2.1642 |
-1.1758 |
-0.0260 |
| H14 |
2.1642 |
-1.1758 |
-0.0260 |
|
2.1642 |
-1.1758 |
-0.0260 |
| H15 |
-2.1642 |
1.1758 |
-0.0260 |
|
-2.1642 |
1.1758 |
-0.0260 |
| H16 |
1.1873 |
-1.2043 |
-1.5101 |
|
1.1873 |
-1.2043 |
-1.5101 |
| H17 |
-1.1873 |
1.2043 |
-1.5101 |
|
-1.1873 |
1.2043 |
-1.5101 |
| H18 |
1.1873 |
1.2043 |
-1.5101 |
|
1.1873 |
1.2043 |
-1.5101 |
| H19 |
-1.1873 |
-1.2043 |
-1.5101 |
|
-1.1873 |
-1.2043 |
-1.5101 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5554 |
1.5554 |
2.4128 |
2.4128 |
2.4128 |
2.4128 |
1.0948 |
1.0948 |
2.2611 |
2.2611 |
2.8475 |
2.8475 |
2.8475 |
2.8475 |
3.3683 |
3.3683 |
3.3683 |
3.3683 |
| C2 |
1.5554 |
| 2.2878 |
1.5570 |
1.5570 |
2.4566 |
2.4566 |
2.2224 |
2.2224 |
1.0915 |
3.3294 |
2.1967 |
3.1946 |
3.1946 |
2.1967 |
3.2217 |
2.2067 |
2.2067 |
3.2217 |
| C3 |
1.5554 |
2.2878 |
| 2.4566 |
2.4566 |
1.5570 |
1.5570 |
2.2224 |
2.2224 |
3.3294 |
1.0915 |
3.1946 |
2.1967 |
2.1967 |
3.1946 |
2.2067 |
3.2217 |
3.2217 |
2.2067 |
| C4 |
2.4128 |
1.5570 |
2.4566 |
| 2.5119 |
2.9665 |
1.5783 |
3.4148 |
2.6742 |
2.2372 |
3.4395 |
1.0951 |
3.9728 |
2.2160 |
3.4744 |
2.2357 |
2.6761 |
1.0941 |
3.3110 |
| C5 |
2.4128 |
1.5570 |
2.4566 |
2.5119 |
|
1.5783 |
2.9665 |
2.6742 |
3.4148 |
2.2372 |
3.4395 |
3.4744 |
2.2160 |
3.9728 |
1.0951 |
3.3110 |
1.0941 |
2.6761 |
2.2357 |
| C6 |
2.4128 |
2.4566 |
1.5570 |
2.9665 |
1.5783 |
| 2.5119 |
2.6742 |
3.4148 |
3.4395 |
2.2372 |
3.9728 |
1.0951 |
3.4744 |
2.2160 |
2.6761 |
2.2357 |
3.3110 |
1.0941 |
| C7 |
2.4128 |
2.4566 |
1.5570 |
1.5783 |
2.9665 |
2.5119 |
| 3.4148 |
2.6742 |
3.4395 |
2.2372 |
2.2160 |
3.4744 |
1.0951 |
3.9728 |
1.0941 |
3.3110 |
2.2357 |
2.6761 |
| H8 |
1.0948 |
2.2224 |
2.2224 |
3.4148 |
2.6742 |
2.6742 |
3.4148 |
| 1.7953 |
2.6721 |
2.6721 |
3.8708 |
2.6856 |
3.8708 |
2.6856 |
4.2811 |
3.7503 |
4.2811 |
3.7503 |
| H9 |
1.0948 |
2.2224 |
2.2224 |
2.6742 |
3.4148 |
3.4148 |
2.6742 |
1.7953 |
| 2.6721 |
2.6721 |
2.6856 |
3.8708 |
2.6856 |
3.8708 |
3.7503 |
4.2811 |
3.7503 |
4.2811 |
| H10 |
2.2611 |
1.0915 |
3.3294 |
2.2372 |
2.2372 |
3.4395 |
3.4395 |
2.6721 |
2.6721 |
| 4.3245 |
2.4992 |
4.0516 |
4.0516 |
2.4992 |
4.2206 |
2.7199 |
2.7199 |
4.2206 |
| H11 |
2.2611 |
3.3294 |
1.0915 |
3.4395 |
3.4395 |
2.2372 |
2.2372 |
2.6721 |
2.6721 |
4.3245 |
| 4.0516 |
2.4992 |
2.4992 |
4.0516 |
2.7199 |
4.2206 |
4.2206 |
2.7199 |
| H12 |
2.8475 |
2.1967 |
3.1946 |
1.0951 |
3.4744 |
3.9728 |
2.2160 |
3.8708 |
2.6856 |
2.4992 |
4.0516 |
| 4.9259 |
2.3517 |
4.3284 |
2.9701 |
3.6655 |
1.7770 |
4.3703 |
| H13 |
2.8475 |
3.1946 |
2.1967 |
3.9728 |
2.2160 |
1.0951 |
3.4744 |
2.6856 |
3.8708 |
4.0516 |
2.4992 |
4.9259 |
| 4.3284 |
2.3517 |
3.6655 |
2.9701 |
4.3703 |
1.7770 |
| H14 |
2.8475 |
3.1946 |
2.1967 |
2.2160 |
3.9728 |
3.4744 |
1.0951 |
3.8708 |
2.6856 |
4.0516 |
2.4992 |
2.3517 |
4.3284 |
| 4.9259 |
1.7770 |
4.3703 |
2.9701 |
3.6655 |
| H15 |
2.8475 |
2.1967 |
3.1946 |
3.4744 |
1.0951 |
2.2160 |
3.9728 |
2.6856 |
3.8708 |
2.4992 |
4.0516 |
4.3284 |
2.3517 |
4.9259 |
| 4.3703 |
1.7770 |
3.6655 |
2.9701 |
| H16 |
3.3683 |
3.2217 |
2.2067 |
2.2357 |
3.3110 |
2.6761 |
1.0941 |
4.2811 |
3.7503 |
4.2206 |
2.7199 |
2.9701 |
3.6655 |
1.7770 |
4.3703 |
| 3.3822 |
2.4085 |
2.3746 |
| H17 |
3.3683 |
2.2067 |
3.2217 |
2.6761 |
1.0941 |
2.2357 |
3.3110 |
3.7503 |
4.2811 |
2.7199 |
4.2206 |
3.6655 |
2.9701 |
4.3703 |
1.7770 |
3.3822 |
| 2.3746 |
2.4085 |
| H18 |
3.3683 |
2.2067 |
3.2217 |
1.0941 |
2.6761 |
3.3110 |
2.2357 |
4.2811 |
3.7503 |
2.7199 |
4.2206 |
1.7770 |
4.3703 |
2.9701 |
3.6655 |
2.4085 |
2.3746 |
| 3.3822 |
| H19 |
3.3683 |
3.2217 |
2.2067 |
3.3110 |
2.2357 |
1.0941 |
2.6761 |
3.7503 |
4.2811 |
4.2206 |
2.7199 |
4.3703 |
1.7770 |
3.6655 |
2.9701 |
2.3746 |
2.4085 |
3.3822 |
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Maximum atom distance is 4.9259Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.652 |
|
C1 |
C2 |
C5 |
101.652 |
|
C1 |
C3 |
C6 |
101.652 |
|
C1 |
C3 |
C7 |
101.652 |
|
C2 |
C1 |
C3 |
94.688 |
|
C2 |
C4 |
C7 |
103.170 |
|
C2 |
C5 |
C6 |
103.170 |
|
C3 |
C6 |
C5 |
103.170 |
|
C3 |
C7 |
C4 |
103.170 |
|
C4 |
C2 |
C5 |
107.538 |
|
C6 |
C3 |
C7 |
107.538 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.258 |
|
C1 |
C3 |
H11 |
116.258 |
|
C2 |
C1 |
H8 |
112.826 |
|
C2 |
C1 |
H9 |
112.826 |
|
C2 |
C4 |
H12 |
110.636 |
|
C2 |
C4 |
H18 |
111.492 |
|
C2 |
C5 |
H15 |
110.636 |
|
C2 |
C5 |
H17 |
111.492 |
|
C3 |
C1 |
H8 |
112.826 |
|
C3 |
C1 |
H9 |
112.826 |
|
C3 |
C6 |
H13 |
110.636 |
|
C3 |
C6 |
H19 |
111.492 |
|
C3 |
C7 |
H14 |
110.636 |
|
C3 |
C7 |
H16 |
111.492 |
|
C4 |
C2 |
H10 |
114.129 |
|
C4 |
C7 |
H14 |
110.678 |
|
C4 |
C7 |
H16 |
112.297 |
|
C5 |
C2 |
H10 |
114.129 |
|
C5 |
C6 |
H13 |
110.678 |
|
C5 |
C6 |
H19 |
112.297 |
|
C6 |
C3 |
H11 |
114.129 |
|
C6 |
C5 |
H15 |
110.678 |
|
C6 |
C5 |
H17 |
112.297 |
|
C7 |
C3 |
H11 |
114.129 |
|
C7 |
C4 |
H12 |
110.678 |
|
C7 |
C4 |
H18 |
112.297 |
|
H8 |
C1 |
H9 |
110.147 |
|
H12 |
C4 |
H18 |
108.525 |
|
H13 |
C6 |
H19 |
108.525 |
|
H14 |
C7 |
H16 |
108.525 |
|
H15 |
C5 |
H17 |
108.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.