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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.1239 |
0.7925 |
0.0000 |
|
0.6113 |
0.9431 |
0.7925 |
| C2 |
0.2228 |
0.2500 |
1.1237 |
|
1.0641 |
-0.4243 |
0.2500 |
| C3 |
0.2228 |
0.2500 |
-1.1237 |
|
-0.8218 |
0.7982 |
0.2500 |
| C4 |
-1.1228 |
0.7806 |
0.6707 |
|
-0.0479 |
-1.3070 |
0.7806 |
| C5 |
-1.1228 |
0.7806 |
-0.6707 |
|
-1.1735 |
-0.5774 |
0.7806 |
| C6 |
0.2228 |
-1.2695 |
0.7760 |
|
0.7723 |
-0.2351 |
-1.2695 |
| C7 |
0.2228 |
-1.2695 |
-0.7760 |
|
-0.5299 |
0.6090 |
-1.2695 |
| H8 |
1.1924 |
1.8864 |
0.0000 |
|
0.6486 |
1.0006 |
1.8864 |
| H9 |
2.1311 |
0.3533 |
0.0000 |
|
1.1592 |
1.7883 |
0.3533 |
| H10 |
0.5129 |
0.4790 |
2.1539 |
|
2.0864 |
-0.7412 |
0.4790 |
| H11 |
0.5129 |
0.4790 |
-2.1539 |
|
-1.5285 |
1.6019 |
0.4790 |
| H12 |
-1.9640 |
0.9932 |
1.3276 |
|
0.0458 |
-2.3701 |
0.9932 |
| H13 |
-1.9640 |
0.9932 |
-1.3276 |
|
-2.1823 |
-0.9259 |
0.9932 |
| H14 |
1.1253 |
-1.7510 |
1.1739 |
|
1.5972 |
0.3058 |
-1.7510 |
| H15 |
1.1253 |
-1.7510 |
-1.1739 |
|
-0.3730 |
1.5828 |
-1.7510 |
| H16 |
-0.6446 |
-1.7854 |
1.2023 |
|
0.6583 |
-1.1949 |
-1.7854 |
| H17 |
-0.6446 |
-1.7854 |
-1.2023 |
|
-1.3595 |
0.1131 |
-1.7854 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5392 |
1.5392 |
2.3448 |
2.3448 |
2.3803 |
2.3803 |
1.0961 |
1.0988 |
2.2608 |
2.2608 |
3.3672 |
3.3672 |
2.8013 |
2.8013 |
3.3494 |
3.3494 |
| C2 |
1.5392 |
| 2.2474 |
1.5157 |
2.3048 |
1.5588 |
2.4326 |
2.2093 |
2.2170 |
1.0945 |
3.2984 |
2.3186 |
3.3680 |
2.1957 |
3.1777 |
2.2139 |
3.2102 |
| C3 |
1.5392 |
2.2474 |
| 2.3048 |
1.5157 |
2.4326 |
1.5588 |
2.2093 |
2.2170 |
3.2984 |
1.0945 |
3.3680 |
2.3186 |
3.1777 |
2.1957 |
3.2102 |
2.2139 |
| C4 |
2.3448 |
1.5157 |
2.3048 |
|
1.3414 |
2.4545 |
2.8472 |
2.6520 |
3.3497 |
2.2285 |
3.2779 |
1.0882 |
2.1785 |
3.4229 |
3.8556 |
2.6638 |
3.2127 |
| C5 |
2.3448 |
2.3048 |
1.5157 |
1.3414 |
| 2.8472 |
2.4545 |
2.6520 |
3.3497 |
3.2779 |
2.2285 |
2.1785 |
1.0882 |
3.8556 |
3.4229 |
3.2127 |
2.6638 |
| C6 |
2.3803 |
1.5588 |
2.4326 |
2.4545 |
2.8472 |
|
1.5519 |
3.3915 |
2.6225 |
2.2450 |
3.4242 |
3.1947 |
3.7851 |
1.0976 |
2.2019 |
1.0956 |
2.2208 |
| C7 |
2.3803 |
2.4326 |
1.5588 |
2.8472 |
2.4545 |
1.5519 |
| 3.3915 |
2.6225 |
3.4242 |
2.2450 |
3.7851 |
3.1947 |
2.2019 |
1.0976 |
2.2208 |
1.0956 |
| H8 |
1.0961 |
2.2093 |
2.2093 |
2.6520 |
2.6520 |
3.3915 |
3.3915 |
| 1.7977 |
2.6612 |
2.6612 |
3.5388 |
3.5388 |
3.8228 |
3.8228 |
4.2781 |
4.2781 |
| H9 |
1.0988 |
2.2170 |
2.2170 |
3.3497 |
3.3497 |
2.6225 |
2.6225 |
1.7977 |
| 2.6970 |
2.6970 |
4.3522 |
4.3522 |
2.6111 |
2.6111 |
3.7046 |
3.7046 |
| H10 |
2.2608 |
1.0945 |
3.2984 |
2.2285 |
3.2779 |
2.2450 |
3.4242 |
2.6612 |
2.6970 |
| 4.3078 |
2.6612 |
4.3035 |
2.5116 |
4.0524 |
2.7152 |
4.2108 |
| H11 |
2.2608 |
3.2984 |
1.0945 |
3.2779 |
2.2285 |
3.4242 |
2.2450 |
2.6612 |
2.6970 |
4.3078 |
| 4.3035 |
2.6612 |
4.0524 |
2.5116 |
4.2108 |
2.7152 |
| H12 |
3.3672 |
2.3186 |
3.3680 |
1.0882 |
2.1785 |
3.1947 |
3.7851 |
3.5388 |
4.3522 |
2.6612 |
4.3035 |
| 2.6551 |
4.1350 |
4.8303 |
3.0785 |
3.9827 |
| H13 |
3.3672 |
3.3680 |
2.3186 |
2.1785 |
1.0882 |
3.7851 |
3.1947 |
3.5388 |
4.3522 |
4.3035 |
2.6612 |
2.6551 |
| 4.8303 |
4.1350 |
3.9827 |
3.0785 |
| H14 |
2.8013 |
2.1957 |
3.1777 |
3.4229 |
3.8556 |
1.0976 |
2.2019 |
3.8228 |
2.6111 |
2.5116 |
4.0524 |
4.1350 |
4.8303 |
| 2.3478 |
1.7705 |
2.9632 |
| H15 |
2.8013 |
3.1777 |
2.1957 |
3.8556 |
3.4229 |
2.2019 |
1.0976 |
3.8228 |
2.6111 |
4.0524 |
2.5116 |
4.8303 |
4.1350 |
2.3478 |
| 2.9632 |
1.7705 |
| H16 |
3.3494 |
2.2139 |
3.2102 |
2.6638 |
3.2127 |
1.0956 |
2.2208 |
4.2781 |
3.7046 |
2.7152 |
4.2108 |
3.0785 |
3.9827 |
1.7705 |
2.9632 |
| 2.4047 |
| H17 |
3.3494 |
3.2102 |
2.2139 |
3.2127 |
2.6638 |
2.2208 |
1.0956 |
4.2781 |
3.7046 |
4.2108 |
2.7152 |
3.9827 |
3.0785 |
2.9632 |
1.7705 |
2.4047 |
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Maximum atom distance is 4.8303Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
100.263 |
|
C1 |
C2 |
C6 |
100.410 |
|
C1 |
C3 |
C5 |
100.263 |
|
C1 |
C3 |
C7 |
100.410 |
|
C2 |
C1 |
C3 |
93.785 |
|
C2 |
C4 |
C5 |
107.390 |
|
C2 |
C6 |
C7 |
102.891 |
|
C3 |
C5 |
C4 |
107.390 |
|
C3 |
C7 |
C6 |
102.891 |
|
C4 |
C2 |
C6 |
105.937 |
|
C5 |
C3 |
C7 |
105.937 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
117.278 |
|
C1 |
C3 |
H11 |
117.278 |
|
C2 |
C1 |
H8 |
112.852 |
|
C2 |
C1 |
H9 |
113.316 |
|
C2 |
C4 |
H12 |
125.043 |
|
C2 |
C6 |
H14 |
110.288 |
|
C2 |
C6 |
H16 |
111.851 |
|
C3 |
C1 |
H8 |
112.852 |
|
C3 |
C1 |
H9 |
113.316 |
|
C3 |
C5 |
H13 |
125.043 |
|
C3 |
C7 |
H15 |
110.288 |
|
C3 |
C7 |
H17 |
111.851 |
|
C4 |
C2 |
H10 |
116.318 |
|
C4 |
C5 |
H13 |
127.130 |
|
C5 |
C3 |
H11 |
116.318 |
|
C5 |
C4 |
H12 |
127.130 |
|
C6 |
C2 |
H10 |
114.452 |
|
C6 |
C7 |
H15 |
111.258 |
|
C6 |
C7 |
H17 |
112.903 |
|
C7 |
C3 |
H11 |
114.452 |
|
C7 |
C6 |
H14 |
111.258 |
|
C7 |
C6 |
H16 |
112.903 |
|
H8 |
C1 |
H9 |
109.976 |
|
H14 |
C6 |
H16 |
107.657 |
|
H15 |
C7 |
H17 |
107.657 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.