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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/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3894 |
|
0.0000 |
0.0000 |
1.3894 |
| C2 |
0.0000 |
1.1341 |
0.3401 |
|
0.0000 |
1.1341 |
0.3401 |
| C3 |
0.0000 |
-1.1341 |
0.3401 |
|
0.0000 |
-1.1341 |
0.3401 |
| C4 |
1.2568 |
0.7832 |
-0.4937 |
|
1.2568 |
0.7832 |
-0.4937 |
| C5 |
-1.2568 |
0.7832 |
-0.4937 |
|
-1.2568 |
0.7832 |
-0.4937 |
| C6 |
-1.2568 |
-0.7832 |
-0.4937 |
|
-1.2568 |
-0.7832 |
-0.4937 |
| C7 |
1.2568 |
-0.7832 |
-0.4937 |
|
1.2568 |
-0.7832 |
-0.4937 |
| H8 |
-0.8912 |
0.0000 |
2.0279 |
|
-0.8912 |
0.0000 |
2.0279 |
| H9 |
0.8912 |
0.0000 |
2.0279 |
|
0.8912 |
0.0000 |
2.0279 |
| H10 |
0.0000 |
2.1559 |
0.7311 |
|
0.0000 |
2.1559 |
0.7311 |
| H11 |
0.0000 |
-2.1559 |
0.7311 |
|
0.0000 |
-2.1559 |
0.7311 |
| H12 |
2.1618 |
1.1778 |
-0.0183 |
|
2.1618 |
1.1778 |
-0.0183 |
| H13 |
-2.1618 |
-1.1778 |
-0.0183 |
|
-2.1618 |
-1.1778 |
-0.0183 |
| H14 |
2.1618 |
-1.1778 |
-0.0183 |
|
2.1618 |
-1.1778 |
-0.0183 |
| H15 |
-2.1618 |
1.1778 |
-0.0183 |
|
-2.1618 |
1.1778 |
-0.0183 |
| H16 |
1.2098 |
-1.2063 |
-1.5031 |
|
1.2098 |
-1.2063 |
-1.5031 |
| H17 |
-1.2098 |
1.2063 |
-1.5031 |
|
-1.2098 |
1.2063 |
-1.5031 |
| H18 |
1.2098 |
1.2063 |
-1.5031 |
|
1.2098 |
1.2063 |
-1.5031 |
| H19 |
-1.2098 |
-1.2063 |
-1.5031 |
|
-1.2098 |
-1.2063 |
-1.5031 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5451 |
1.5451 |
2.3957 |
2.3957 |
2.3957 |
2.3957 |
1.0963 |
1.0963 |
2.2542 |
2.2542 |
2.8359 |
2.8359 |
2.8359 |
2.8359 |
3.3594 |
3.3594 |
3.3594 |
3.3594 |
| C2 |
1.5451 |
| 2.2682 |
1.5485 |
1.5485 |
2.4394 |
2.4394 |
2.2202 |
2.2202 |
1.0941 |
3.3132 |
2.1918 |
3.1854 |
3.1854 |
2.1918 |
3.2154 |
2.2059 |
2.2059 |
3.2154 |
| C3 |
1.5451 |
2.2682 |
| 2.4394 |
2.4394 |
1.5485 |
1.5485 |
2.2202 |
2.2202 |
3.3132 |
1.0941 |
3.1854 |
2.1918 |
2.1918 |
3.1854 |
2.2059 |
3.2154 |
3.2154 |
2.2059 |
| C4 |
2.3957 |
1.5485 |
2.4394 |
| 2.5136 |
2.9617 |
1.5664 |
3.4038 |
2.6656 |
2.2280 |
3.4232 |
1.0958 |
3.9697 |
2.2115 |
3.4740 |
2.2314 |
2.6985 |
1.0955 |
3.3258 |
| C5 |
2.3957 |
1.5485 |
2.4394 |
2.5136 |
|
1.5664 |
2.9617 |
2.6656 |
3.4038 |
2.2280 |
3.4232 |
3.4740 |
2.2115 |
3.9697 |
1.0958 |
3.3258 |
1.0955 |
2.6985 |
2.2314 |
| C6 |
2.3957 |
2.4394 |
1.5485 |
2.9617 |
1.5664 |
| 2.5136 |
2.6656 |
3.4038 |
3.4232 |
2.2280 |
3.9697 |
1.0958 |
3.4740 |
2.2115 |
2.6985 |
2.2314 |
3.3258 |
1.0955 |
| C7 |
2.3957 |
2.4394 |
1.5485 |
1.5664 |
2.9617 |
2.5136 |
| 3.4038 |
2.6656 |
3.4232 |
2.2280 |
2.2115 |
3.4740 |
1.0958 |
3.9697 |
1.0955 |
3.3258 |
2.2314 |
2.6985 |
| H8 |
1.0963 |
2.2202 |
2.2202 |
3.4038 |
2.6656 |
2.6656 |
3.4038 |
| 1.7825 |
2.6691 |
2.6691 |
3.8594 |
2.6811 |
3.8594 |
2.6811 |
4.2822 |
3.7449 |
4.2822 |
3.7449 |
| H9 |
1.0963 |
2.2202 |
2.2202 |
2.6656 |
3.4038 |
3.4038 |
2.6656 |
1.7825 |
| 2.6691 |
2.6691 |
2.6811 |
3.8594 |
2.6811 |
3.8594 |
3.7449 |
4.2822 |
3.7449 |
4.2822 |
| H10 |
2.2542 |
1.0941 |
3.3132 |
2.2280 |
2.2280 |
3.4232 |
3.4232 |
2.6691 |
2.6691 |
| 4.3118 |
2.4883 |
4.0433 |
4.0433 |
2.4883 |
4.2142 |
2.7124 |
2.7124 |
4.2142 |
| H11 |
2.2542 |
3.3132 |
1.0941 |
3.4232 |
3.4232 |
2.2280 |
2.2280 |
2.6691 |
2.6691 |
4.3118 |
| 4.0433 |
2.4883 |
2.4883 |
4.0433 |
2.7124 |
4.2142 |
4.2142 |
2.7124 |
| H12 |
2.8359 |
2.1918 |
3.1854 |
1.0958 |
3.4740 |
3.9697 |
2.2115 |
3.8594 |
2.6811 |
2.4883 |
4.0433 |
| 4.9237 |
2.3556 |
4.3236 |
2.9656 |
3.6842 |
1.7640 |
4.3882 |
| H13 |
2.8359 |
3.1854 |
2.1918 |
3.9697 |
2.2115 |
1.0958 |
3.4740 |
2.6811 |
3.8594 |
4.0433 |
2.4883 |
4.9237 |
| 4.3236 |
2.3556 |
3.6842 |
2.9656 |
4.3882 |
1.7640 |
| H14 |
2.8359 |
3.1854 |
2.1918 |
2.2115 |
3.9697 |
3.4740 |
1.0958 |
3.8594 |
2.6811 |
4.0433 |
2.4883 |
2.3556 |
4.3236 |
| 4.9237 |
1.7640 |
4.3882 |
2.9656 |
3.6842 |
| H15 |
2.8359 |
2.1918 |
3.1854 |
3.4740 |
1.0958 |
2.2115 |
3.9697 |
2.6811 |
3.8594 |
2.4883 |
4.0433 |
4.3236 |
2.3556 |
4.9237 |
| 4.3882 |
1.7640 |
3.6842 |
2.9656 |
| H16 |
3.3594 |
3.2154 |
2.2059 |
2.2314 |
3.3258 |
2.6985 |
1.0955 |
4.2822 |
3.7449 |
4.2142 |
2.7124 |
2.9656 |
3.6842 |
1.7640 |
4.3882 |
| 3.4169 |
2.4127 |
2.4196 |
| H17 |
3.3594 |
2.2059 |
3.2154 |
2.6985 |
1.0955 |
2.2314 |
3.3258 |
3.7449 |
4.2822 |
2.7124 |
4.2142 |
3.6842 |
2.9656 |
4.3882 |
1.7640 |
3.4169 |
| 2.4196 |
2.4127 |
| H18 |
3.3594 |
2.2059 |
3.2154 |
1.0955 |
2.6985 |
3.3258 |
2.2314 |
4.2822 |
3.7449 |
2.7124 |
4.2142 |
1.7640 |
4.3882 |
2.9656 |
3.6842 |
2.4127 |
2.4196 |
| 3.4169 |
| H19 |
3.3594 |
3.2154 |
2.2059 |
3.3258 |
2.2314 |
1.0955 |
2.6985 |
3.7449 |
4.2822 |
4.2142 |
2.7124 |
4.3882 |
1.7640 |
3.6842 |
2.9656 |
2.4196 |
2.4127 |
3.4169 |
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Maximum atom distance is 4.9237Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.499 |
|
C1 |
C2 |
C5 |
101.499 |
|
C1 |
C3 |
C6 |
101.499 |
|
C1 |
C3 |
C7 |
101.499 |
|
C2 |
C1 |
C3 |
94.445 |
|
C2 |
C4 |
C7 |
103.098 |
|
C2 |
C5 |
C6 |
103.098 |
|
C3 |
C6 |
C5 |
103.098 |
|
C3 |
C7 |
C4 |
103.098 |
|
C4 |
C2 |
C5 |
108.506 |
|
C6 |
C3 |
C7 |
108.506 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.283 |
|
C1 |
C3 |
H11 |
116.283 |
|
C2 |
C1 |
H8 |
113.297 |
|
C2 |
C1 |
H9 |
113.297 |
|
C2 |
C4 |
H12 |
110.800 |
|
C2 |
C4 |
H18 |
111.950 |
|
C2 |
C5 |
H15 |
110.800 |
|
C2 |
C5 |
H17 |
111.950 |
|
C3 |
C1 |
H8 |
113.297 |
|
C3 |
C1 |
H9 |
113.297 |
|
C3 |
C6 |
H13 |
110.800 |
|
C3 |
C6 |
H19 |
111.950 |
|
C3 |
C7 |
H14 |
110.800 |
|
C3 |
C7 |
H16 |
111.950 |
|
C4 |
C2 |
H10 |
113.834 |
|
C4 |
C7 |
H14 |
111.106 |
|
C4 |
C7 |
H16 |
112.722 |
|
C5 |
C2 |
H10 |
113.834 |
|
C5 |
C6 |
H13 |
111.106 |
|
C5 |
C6 |
H19 |
112.722 |
|
C6 |
C3 |
H11 |
113.834 |
|
C6 |
C5 |
H15 |
111.106 |
|
C6 |
C5 |
H17 |
112.722 |
|
C7 |
C3 |
H11 |
113.834 |
|
C7 |
C4 |
H12 |
111.106 |
|
C7 |
C4 |
H18 |
112.722 |
|
H8 |
C1 |
H9 |
108.771 |
|
H12 |
C4 |
H18 |
107.221 |
|
H13 |
C6 |
H19 |
107.221 |
|
H14 |
C7 |
H16 |
107.221 |
|
H15 |
C5 |
H17 |
107.221 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.