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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
MP2/CEP-121G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3896 |
|
0.0000 |
0.0000 |
1.3896 |
| C2 |
0.0000 |
1.1360 |
0.3417 |
|
0.0000 |
1.1360 |
0.3417 |
| C3 |
0.0000 |
-1.1360 |
0.3417 |
|
0.0000 |
-1.1360 |
0.3417 |
| C4 |
1.2540 |
0.7843 |
-0.4942 |
|
1.2540 |
0.7843 |
-0.4942 |
| C5 |
-1.2540 |
0.7843 |
-0.4942 |
|
-1.2540 |
0.7843 |
-0.4942 |
| C6 |
-1.2540 |
-0.7843 |
-0.4942 |
|
-1.2540 |
-0.7843 |
-0.4942 |
| C7 |
1.2540 |
-0.7843 |
-0.4942 |
|
1.2540 |
-0.7843 |
-0.4942 |
| H8 |
-0.8948 |
0.0000 |
2.0262 |
|
-0.8948 |
0.0000 |
2.0262 |
| H9 |
0.8948 |
0.0000 |
2.0262 |
|
0.8948 |
0.0000 |
2.0262 |
| H10 |
0.0000 |
2.1601 |
0.7335 |
|
0.0000 |
2.1601 |
0.7335 |
| H11 |
0.0000 |
-2.1601 |
0.7335 |
|
0.0000 |
-2.1601 |
0.7335 |
| H12 |
2.1618 |
1.1766 |
-0.0187 |
|
2.1618 |
1.1766 |
-0.0187 |
| H13 |
-2.1618 |
-1.1766 |
-0.0187 |
|
-2.1618 |
-1.1766 |
-0.0187 |
| H14 |
2.1618 |
-1.1766 |
-0.0187 |
|
2.1618 |
-1.1766 |
-0.0187 |
| H15 |
-2.1618 |
1.1766 |
-0.0187 |
|
-2.1618 |
1.1766 |
-0.0187 |
| H16 |
1.2017 |
-1.2071 |
-1.5053 |
|
1.2017 |
-1.2071 |
-1.5053 |
| H17 |
-1.2017 |
1.2071 |
-1.5053 |
|
-1.2017 |
1.2071 |
-1.5053 |
| H18 |
1.2017 |
1.2071 |
-1.5053 |
|
1.2017 |
1.2071 |
-1.5053 |
| H19 |
-1.2017 |
-1.2071 |
-1.5053 |
|
-1.2017 |
-1.2071 |
-1.5053 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5455 |
1.5455 |
2.3952 |
2.3952 |
2.3952 |
2.3952 |
1.0981 |
1.0981 |
2.2575 |
2.2575 |
2.8357 |
2.8357 |
2.8357 |
2.8357 |
3.3588 |
3.3588 |
3.3588 |
3.3588 |
| C2 |
1.5455 |
| 2.2720 |
1.5476 |
1.5476 |
2.4411 |
2.4411 |
2.2200 |
2.2200 |
1.0965 |
3.3193 |
2.1920 |
3.1861 |
3.1861 |
2.1920 |
3.2164 |
2.2046 |
2.2046 |
3.2164 |
| C3 |
1.5455 |
2.2720 |
| 2.4411 |
2.4411 |
1.5476 |
1.5476 |
2.2200 |
2.2200 |
3.3193 |
1.0965 |
3.1861 |
2.1920 |
2.1920 |
3.1861 |
2.2046 |
3.2164 |
3.2164 |
2.2046 |
| C4 |
2.3952 |
1.5476 |
2.4411 |
| 2.5080 |
2.9582 |
1.5687 |
3.4037 |
2.6640 |
2.2299 |
3.4277 |
1.0973 |
3.9673 |
2.2126 |
3.4710 |
2.2340 |
2.6891 |
1.0971 |
3.3194 |
| C5 |
2.3952 |
1.5476 |
2.4411 |
2.5080 |
|
1.5687 |
2.9582 |
2.6640 |
3.4037 |
2.2299 |
3.4277 |
3.4710 |
2.2126 |
3.9673 |
1.0973 |
3.3194 |
1.0971 |
2.6891 |
2.2340 |
| C6 |
2.3952 |
2.4411 |
1.5476 |
2.9582 |
1.5687 |
| 2.5080 |
2.6640 |
3.4037 |
3.4277 |
2.2299 |
3.9673 |
1.0973 |
3.4710 |
2.2126 |
2.6891 |
2.2340 |
3.3194 |
1.0971 |
| C7 |
2.3952 |
2.4411 |
1.5476 |
1.5687 |
2.9582 |
2.5080 |
| 3.4037 |
2.6640 |
3.4277 |
2.2299 |
2.2126 |
3.4710 |
1.0973 |
3.9673 |
1.0971 |
3.3194 |
2.2340 |
2.6891 |
| H8 |
1.0981 |
2.2200 |
2.2200 |
3.4037 |
2.6640 |
2.6640 |
3.4037 |
| 1.7896 |
2.6716 |
2.6716 |
3.8612 |
2.6779 |
3.8612 |
2.6779 |
4.2806 |
3.7446 |
4.2806 |
3.7446 |
| H9 |
1.0981 |
2.2200 |
2.2200 |
2.6640 |
3.4037 |
3.4037 |
2.6640 |
1.7896 |
| 2.6716 |
2.6716 |
2.6779 |
3.8612 |
2.6779 |
3.8612 |
3.7446 |
4.2806 |
3.7446 |
4.2806 |
| H10 |
2.2575 |
1.0965 |
3.3193 |
2.2299 |
2.2299 |
3.4277 |
3.4277 |
2.6716 |
2.6716 |
| 4.3201 |
2.4913 |
4.0463 |
4.0463 |
2.4913 |
4.2183 |
2.7137 |
2.7137 |
4.2183 |
| H11 |
2.2575 |
3.3193 |
1.0965 |
3.4277 |
3.4277 |
2.2299 |
2.2299 |
2.6716 |
2.6716 |
4.3201 |
| 4.0463 |
2.4913 |
2.4913 |
4.0463 |
2.7137 |
4.2183 |
4.2183 |
2.7137 |
| H12 |
2.8357 |
2.1920 |
3.1861 |
1.0973 |
3.4710 |
3.9673 |
2.2126 |
3.8612 |
2.6779 |
2.4913 |
4.0463 |
| 4.9225 |
2.3532 |
4.3237 |
2.9688 |
3.6775 |
1.7700 |
4.3824 |
| H13 |
2.8357 |
3.1861 |
2.1920 |
3.9673 |
2.2126 |
1.0973 |
3.4710 |
2.6779 |
3.8612 |
4.0463 |
2.4913 |
4.9225 |
| 4.3237 |
2.3532 |
3.6775 |
2.9688 |
4.3824 |
1.7700 |
| H14 |
2.8357 |
3.1861 |
2.1920 |
2.2126 |
3.9673 |
3.4710 |
1.0973 |
3.8612 |
2.6779 |
4.0463 |
2.4913 |
2.3532 |
4.3237 |
| 4.9225 |
1.7700 |
4.3824 |
2.9688 |
3.6775 |
| H15 |
2.8357 |
2.1920 |
3.1861 |
3.4710 |
1.0973 |
2.2126 |
3.9673 |
2.6779 |
3.8612 |
2.4913 |
4.0463 |
4.3237 |
2.3532 |
4.9225 |
| 4.3824 |
1.7700 |
3.6775 |
2.9688 |
| H16 |
3.3588 |
3.2164 |
2.2046 |
2.2340 |
3.3194 |
2.6891 |
1.0971 |
4.2806 |
3.7446 |
4.2183 |
2.7137 |
2.9688 |
3.6775 |
1.7700 |
4.3824 |
| 3.4066 |
2.4143 |
2.4033 |
| H17 |
3.3588 |
2.2046 |
3.2164 |
2.6891 |
1.0971 |
2.2340 |
3.3194 |
3.7446 |
4.2806 |
2.7137 |
4.2183 |
3.6775 |
2.9688 |
4.3824 |
1.7700 |
3.4066 |
| 2.4033 |
2.4143 |
| H18 |
3.3588 |
2.2046 |
3.2164 |
1.0971 |
2.6891 |
3.3194 |
2.2340 |
4.2806 |
3.7446 |
2.7137 |
4.2183 |
1.7700 |
4.3824 |
2.9688 |
3.6775 |
2.4143 |
2.4033 |
| 3.4066 |
| H19 |
3.3588 |
3.2164 |
2.2046 |
3.3194 |
2.2340 |
1.0971 |
2.6891 |
3.7446 |
4.2806 |
4.2183 |
2.7137 |
4.3824 |
1.7700 |
3.6775 |
2.9688 |
2.4033 |
2.4143 |
3.4066 |
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Maximum atom distance is 4.9225Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.493 |
|
C1 |
C2 |
C5 |
101.493 |
|
C1 |
C3 |
C6 |
101.493 |
|
C1 |
C3 |
C7 |
101.493 |
|
C2 |
C1 |
C3 |
94.617 |
|
C2 |
C4 |
C7 |
103.134 |
|
C2 |
C5 |
C6 |
103.134 |
|
C3 |
C6 |
C5 |
103.134 |
|
C3 |
C7 |
C4 |
103.134 |
|
C4 |
C2 |
C5 |
108.251 |
|
C6 |
C3 |
C7 |
108.251 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.372 |
|
C1 |
C3 |
H11 |
116.372 |
|
C2 |
C1 |
H8 |
113.143 |
|
C2 |
C1 |
H9 |
113.143 |
|
C2 |
C4 |
H12 |
110.797 |
|
C2 |
C4 |
H18 |
111.812 |
|
C2 |
C5 |
H15 |
110.797 |
|
C2 |
C5 |
H17 |
111.812 |
|
C3 |
C1 |
H8 |
113.143 |
|
C3 |
C1 |
H9 |
113.143 |
|
C3 |
C6 |
H13 |
110.797 |
|
C3 |
C6 |
H19 |
111.812 |
|
C3 |
C7 |
H14 |
110.797 |
|
C3 |
C7 |
H16 |
111.812 |
|
C4 |
C2 |
H10 |
113.906 |
|
C4 |
C7 |
H14 |
110.943 |
|
C4 |
C7 |
H16 |
112.666 |
|
C5 |
C2 |
H10 |
113.906 |
|
C5 |
C6 |
H13 |
110.943 |
|
C5 |
C6 |
H19 |
112.666 |
|
C6 |
C3 |
H11 |
113.906 |
|
C6 |
C5 |
H15 |
110.943 |
|
C6 |
C5 |
H17 |
112.666 |
|
C7 |
C3 |
H11 |
113.906 |
|
C7 |
C4 |
H12 |
110.943 |
|
C7 |
C4 |
H18 |
112.666 |
|
H8 |
C1 |
H9 |
109.149 |
|
H12 |
C4 |
H18 |
107.522 |
|
H13 |
C6 |
H19 |
107.522 |
|
H14 |
C7 |
H16 |
107.522 |
|
H15 |
C5 |
H17 |
107.522 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.