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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 C7H10 (Norbornene)
1A' CS
1910171554
InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2 INChIKey=JFNLZVQOOSMTJK-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.1288 |
0.7961 |
0.0000 |
|
0.0515 |
0.0000 |
1.3804 |
C2 |
0.2229 |
0.2531 |
1.1278 |
|
0.0905 |
1.1278 |
0.3249 |
C3 |
0.2229 |
0.2531 |
-1.1278 |
|
0.0905 |
-1.1278 |
0.3249 |
C4 |
-1.1256 |
0.7826 |
0.6721 |
|
1.2699 |
0.6721 |
-0.5165 |
C5 |
-1.1256 |
0.7826 |
-0.6721 |
|
1.2699 |
-0.6721 |
-0.5165 |
C6 |
0.2229 |
-1.2746 |
0.7784 |
|
-1.1898 |
0.7784 |
-0.5084 |
C7 |
0.2229 |
-1.2746 |
-0.7784 |
|
-1.1898 |
-0.7784 |
-0.5084 |
H8 |
1.1953 |
1.8922 |
0.0000 |
|
0.9339 |
0.0000 |
2.0339 |
H9 |
2.1379 |
0.3564 |
0.0000 |
|
-0.8675 |
0.0000 |
1.9862 |
H10 |
0.5126 |
0.4811 |
2.1601 |
|
0.1236 |
2.1601 |
0.6921 |
H11 |
0.5126 |
0.4811 |
-2.1601 |
|
0.1236 |
-2.1601 |
0.6921 |
H12 |
-1.9686 |
0.9871 |
1.3316 |
|
1.9012 |
1.3316 |
-1.1115 |
H13 |
-1.9686 |
0.9871 |
-1.3316 |
|
1.9012 |
-1.3316 |
-1.1115 |
H14 |
1.1273 |
-1.7567 |
1.1769 |
|
-2.0873 |
1.1769 |
-0.0135 |
H15 |
1.1273 |
-1.7567 |
-1.1769 |
|
-2.0873 |
-1.1769 |
-0.0135 |
H16 |
-0.6459 |
-1.7905 |
1.2068 |
|
-1.1484 |
1.2068 |
-1.5180 |
H17 |
-0.6459 |
-1.7905 |
-1.2068 |
|
-1.1484 |
-1.2068 |
-1.5180 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 |
|
1.5452 |
1.5452 |
2.3525 |
2.3525 |
2.3905 |
2.3905 |
1.0981 |
1.1007 |
2.2682 |
2.2682 |
3.3769 |
3.3769 |
2.8111 |
2.8111 |
3.3610 |
3.3610 |
C2 |
1.5452 |
| 2.2556 |
1.5187 |
2.3105 |
1.5670 |
2.4428 |
2.2145 |
2.2248 |
1.0961 |
3.3085 |
2.3201 |
3.3749 |
2.2044 |
3.1888 |
2.2220 |
3.2220 |
C3 |
1.5452 |
2.2556 |
| 2.3105 |
1.5187 |
2.4428 |
1.5670 |
2.2145 |
2.2248 |
3.3085 |
1.0961 |
3.3749 |
2.3201 |
3.1888 |
2.2044 |
3.2220 |
2.2220 |
C4 |
2.3525 |
1.5187 |
2.3105 |
|
1.3442 |
2.4620 |
2.8555 |
2.6588 |
3.3591 |
2.2335 |
3.2857 |
1.0897 |
2.1834 |
3.4319 |
3.8655 |
2.6715 |
3.2220 |
C5 |
2.3525 |
2.3105 |
1.5187 |
1.3442 |
| 2.8555 |
2.4620 |
2.6588 |
3.3591 |
3.2857 |
2.2335 |
2.1834 |
1.0897 |
3.8655 |
3.4319 |
3.2220 |
2.6715 |
C6 |
2.3905 |
1.5670 |
2.4428 |
2.4620 |
2.8555 |
|
1.5569 |
3.4029 |
2.6331 |
2.2528 |
3.4353 |
3.1975 |
3.7908 |
1.0996 |
2.2076 |
1.0975 |
2.2276 |
C7 |
2.3905 |
2.4428 |
1.5670 |
2.8555 |
2.4620 |
1.5569 |
| 3.4029 |
2.6331 |
3.4353 |
2.2528 |
3.7908 |
3.1975 |
2.2076 |
1.0996 |
2.2276 |
1.0975 |
H8 |
1.0981 |
2.2145 |
2.2145 |
2.6588 |
2.6588 |
3.4029 |
3.4029 |
| 1.8020 |
2.6689 |
2.6689 |
3.5500 |
3.5500 |
3.8346 |
3.8346 |
4.2905 |
4.2905 |
H9 |
1.1007 |
2.2248 |
2.2248 |
3.3591 |
3.3591 |
2.6331 |
2.6331 |
1.8020 |
| 2.7061 |
2.7061 |
4.3628 |
4.3628 |
2.6214 |
2.6214 |
3.7169 |
3.7169 |
H10 |
2.2682 |
1.0961 |
3.3085 |
2.2335 |
3.2857 |
2.2528 |
3.4353 |
2.6689 |
2.7061 |
| 4.3201 |
2.6644 |
4.3133 |
2.5204 |
4.0646 |
2.7224 |
4.2235 |
H11 |
2.2682 |
3.3085 |
1.0961 |
3.2857 |
2.2335 |
3.4353 |
2.2528 |
2.6689 |
2.7061 |
4.3201 |
| 4.3133 |
2.6644 |
4.0646 |
2.5204 |
4.2235 |
2.7224 |
H12 |
3.3769 |
2.3201 |
3.3749 |
1.0897 |
2.1834 |
3.1975 |
3.7908 |
3.5500 |
4.3628 |
2.6644 |
4.3133 |
| 2.6632 |
4.1397 |
4.8379 |
3.0791 |
3.9885 |
H13 |
3.3769 |
3.3749 |
2.3201 |
2.1834 |
1.0897 |
3.7908 |
3.1975 |
3.5500 |
4.3628 |
4.3133 |
2.6644 |
2.6632 |
| 4.8379 |
4.1397 |
3.9885 |
3.0791 |
H14 |
2.8111 |
2.2044 |
3.1888 |
3.4319 |
3.8655 |
1.0996 |
2.2076 |
3.8346 |
2.6214 |
2.5204 |
4.0646 |
4.1397 |
4.8379 |
| 2.3538 |
1.7737 |
2.9710 |
H15 |
2.8111 |
3.1888 |
2.2044 |
3.8655 |
3.4319 |
2.2076 |
1.0996 |
3.8346 |
2.6214 |
4.0646 |
2.5204 |
4.8379 |
4.1397 |
2.3538 |
| 2.9710 |
1.7737 |
H16 |
3.3610 |
2.2220 |
3.2220 |
2.6715 |
3.2220 |
1.0975 |
2.2276 |
4.2905 |
3.7169 |
2.7224 |
4.2235 |
3.0791 |
3.9885 |
1.7737 |
2.9710 |
| 2.4136 |
H17 |
3.3610 |
3.2220 |
2.2220 |
3.2220 |
2.6715 |
2.2276 |
1.0975 |
4.2905 |
3.7169 |
4.2235 |
2.7224 |
3.9885 |
3.0791 |
2.9710 |
1.7737 |
2.4136 |
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Maximum atom distance is 4.8379Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
100.312 |
|
C1 |
C2 |
C6 |
100.363 |
C1 |
C3 |
C5 |
100.312 |
|
C1 |
C3 |
C7 |
100.363 |
C2 |
C1 |
C3 |
93.755 |
|
C2 |
C4 |
C5 |
107.462 |
C2 |
C6 |
C7 |
102.882 |
|
C3 |
C5 |
C4 |
107.462 |
C3 |
C7 |
C6 |
102.882 |
|
C4 |
C2 |
C6 |
105.842 |
C5 |
C3 |
C7 |
105.842 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
117.340 |
|
C1 |
C3 |
H11 |
117.340 |
C2 |
C1 |
H8 |
112.724 |
|
C2 |
C1 |
H9 |
113.396 |
C2 |
C4 |
H12 |
124.801 |
|
C2 |
C6 |
H14 |
110.285 |
C2 |
C6 |
H16 |
111.796 |
|
C3 |
C1 |
H8 |
112.724 |
C3 |
C1 |
H9 |
113.396 |
|
C3 |
C5 |
H13 |
124.801 |
C3 |
C7 |
H15 |
110.285 |
|
C3 |
C7 |
H17 |
111.796 |
C4 |
C2 |
H10 |
116.407 |
|
C4 |
C5 |
H13 |
127.245 |
C5 |
C3 |
H11 |
116.407 |
|
C5 |
C4 |
H12 |
127.245 |
C6 |
C2 |
H10 |
114.380 |
|
C6 |
C7 |
H15 |
111.244 |
C6 |
C7 |
H17 |
112.972 |
|
C7 |
C3 |
H11 |
114.380 |
C7 |
C6 |
H14 |
111.244 |
|
C7 |
C6 |
H16 |
112.972 |
H8 |
C1 |
H9 |
110.075 |
|
H14 |
C6 |
H16 |
107.666 |
H15 |
C7 |
H17 |
107.666 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.