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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 C9H20 (Nonane)
1A1 C2V
1910171554
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 INChIKey=BKIMMITUMNQMOS-UHFFFAOYSA-N
MP2=FULL/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3772 |
|
0.3772 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2988 |
-0.4938 |
|
-0.4938 |
0.0000 |
1.2988 |
| C3 |
0.0000 |
-1.2988 |
-0.4938 |
|
-0.4938 |
0.0000 |
-1.2988 |
| C4 |
0.0000 |
2.5975 |
0.3771 |
|
0.3771 |
0.0000 |
2.5975 |
| C5 |
0.0000 |
-2.5975 |
0.3771 |
|
0.3771 |
0.0000 |
-2.5975 |
| C6 |
0.0000 |
3.8962 |
-0.4937 |
|
-0.4937 |
0.0000 |
3.8962 |
| C7 |
0.0000 |
-3.8962 |
-0.4937 |
|
-0.4937 |
0.0000 |
-3.8962 |
| C8 |
0.0000 |
5.1908 |
0.3753 |
|
0.3753 |
0.0000 |
5.1908 |
| C9 |
0.0000 |
-5.1908 |
0.3753 |
|
0.3753 |
0.0000 |
-5.1908 |
| H10 |
0.8906 |
0.0000 |
1.0345 |
|
1.0345 |
0.8906 |
-0.0000 |
| H11 |
-0.8906 |
0.0000 |
1.0345 |
|
1.0345 |
-0.8906 |
0.0000 |
| H12 |
0.8906 |
1.2988 |
-1.1511 |
|
-1.1511 |
0.8906 |
1.2988 |
| H13 |
-0.8906 |
1.2988 |
-1.1511 |
|
-1.1511 |
-0.8906 |
1.2988 |
| H14 |
-0.8906 |
-1.2988 |
-1.1511 |
|
-1.1511 |
-0.8906 |
-1.2988 |
| H15 |
0.8906 |
-1.2988 |
-1.1511 |
|
-1.1511 |
0.8906 |
-1.2988 |
| H16 |
0.8906 |
2.5980 |
1.0344 |
|
1.0344 |
0.8906 |
2.5980 |
| H17 |
-0.8906 |
2.5980 |
1.0344 |
|
1.0344 |
-0.8906 |
2.5980 |
| H18 |
-0.8906 |
-2.5980 |
1.0344 |
|
1.0344 |
-0.8906 |
-2.5980 |
| H19 |
0.8906 |
-2.5980 |
1.0344 |
|
1.0344 |
0.8906 |
-2.5980 |
| H20 |
-0.8905 |
3.8956 |
-1.1508 |
|
-1.1508 |
-0.8905 |
3.8956 |
| H21 |
0.8905 |
3.8956 |
-1.1508 |
|
-1.1508 |
0.8905 |
3.8956 |
| H22 |
0.8905 |
-3.8956 |
-1.1508 |
|
-1.1508 |
0.8905 |
-3.8956 |
| H23 |
-0.8905 |
-3.8956 |
-1.1508 |
|
-1.1508 |
-0.8905 |
-3.8956 |
| H24 |
0.0000 |
6.0903 |
-0.2640 |
|
-0.2640 |
0.0000 |
6.0903 |
| H25 |
-0.8934 |
5.2272 |
1.0218 |
|
1.0218 |
-0.8934 |
5.2272 |
| H26 |
0.8934 |
5.2272 |
1.0218 |
|
1.0218 |
0.8934 |
5.2272 |
| H27 |
0.0000 |
-6.0903 |
-0.2640 |
|
-0.2640 |
0.0000 |
-6.0903 |
| H28 |
0.8934 |
-5.2272 |
1.0218 |
|
1.0218 |
0.8934 |
-5.2272 |
| H29 |
-0.8934 |
-5.2272 |
1.0218 |
|
1.0218 |
-0.8934 |
-5.2272 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
H27 |
H28 |
H29 |
| C1 |
|
1.5638 |
1.5638 |
2.5975 |
2.5975 |
3.9923 |
3.9923 |
5.1908 |
5.1908 |
1.1069 |
1.1069 |
2.1944 |
2.1944 |
2.1944 |
2.1944 |
2.8240 |
2.8240 |
2.8240 |
2.8240 |
4.2782 |
4.2782 |
4.2782 |
4.2782 |
6.1239 |
5.3420 |
5.3420 |
6.1239 |
5.3420 |
5.3420 |
| C2 |
1.5638 |
| 2.5975 |
1.5636 |
3.9924 |
2.5974 |
5.1949 |
3.9879 |
6.5475 |
2.1944 |
2.1944 |
1.1069 |
1.1069 |
2.8236 |
2.8236 |
2.1946 |
2.1946 |
4.2794 |
4.2794 |
2.8228 |
2.8228 |
5.3109 |
5.3109 |
4.7970 |
4.3043 |
4.3043 |
7.3926 |
6.7589 |
6.7589 |
| C3 |
1.5638 |
2.5975 |
| 3.9924 |
1.5636 |
5.1949 |
2.5974 |
6.5475 |
3.9879 |
2.1944 |
2.1944 |
2.8236 |
2.8236 |
1.1069 |
1.1069 |
4.2794 |
4.2794 |
2.1946 |
2.1946 |
5.3109 |
5.3109 |
2.8228 |
2.8228 |
7.3926 |
6.7589 |
6.7589 |
4.7970 |
4.3043 |
4.3043 |
| C4 |
2.5975 |
1.5636 |
3.9924 |
| 5.1949 |
1.5636 |
6.5517 |
2.5934 |
7.7883 |
2.8235 |
2.8235 |
2.1943 |
2.1943 |
4.2789 |
4.2789 |
1.1069 |
1.1069 |
5.3121 |
5.3121 |
2.1937 |
2.1937 |
6.7296 |
6.7296 |
3.5511 |
2.8512 |
2.8512 |
8.7113 |
7.9018 |
7.9018 |
| C5 |
2.5975 |
3.9924 |
1.5636 |
5.1949 |
| 6.5517 |
1.5636 |
7.7883 |
2.5934 |
2.8235 |
2.8235 |
4.2789 |
4.2789 |
2.1943 |
2.1943 |
5.3121 |
5.3121 |
1.1069 |
1.1069 |
6.7296 |
6.7296 |
2.1937 |
2.1937 |
8.7113 |
7.9018 |
7.9018 |
3.5511 |
2.8512 |
2.8512 |
| C6 |
3.9923 |
2.5974 |
5.1949 |
1.5636 |
6.5517 |
| 7.7923 |
1.5592 |
9.1285 |
4.2788 |
4.2788 |
2.8234 |
2.8234 |
5.3116 |
5.3116 |
2.1939 |
2.1939 |
6.7307 |
6.7307 |
1.1067 |
1.1067 |
7.8700 |
7.8700 |
2.2061 |
2.2060 |
2.2060 |
9.9891 |
9.2914 |
9.2914 |
| C7 |
3.9923 |
5.1949 |
2.5974 |
6.5517 |
1.5636 |
7.7923 |
| 9.1285 |
1.5592 |
4.2788 |
4.2788 |
5.3116 |
5.3116 |
2.8234 |
2.8234 |
6.7307 |
6.7307 |
2.1939 |
2.1939 |
7.8700 |
7.8700 |
1.1067 |
1.1067 |
9.9891 |
9.2914 |
9.2914 |
2.2061 |
2.2060 |
2.2060 |
| C8 |
5.1908 |
3.9879 |
6.5475 |
2.5934 |
7.7883 |
1.5592 |
9.1285 |
| 10.3817 |
5.3078 |
5.3078 |
4.2744 |
4.2744 |
6.7259 |
6.7259 |
2.8196 |
2.8196 |
7.8673 |
7.8673 |
2.1908 |
2.1908 |
9.2566 |
9.2566 |
1.1035 |
1.1034 |
1.1034 |
11.2992 |
10.4762 |
10.4762 |
| C9 |
5.1908 |
6.5475 |
3.9879 |
7.7883 |
2.5934 |
9.1285 |
1.5592 |
10.3817 |
| 5.3078 |
5.3078 |
6.7259 |
6.7259 |
4.2744 |
4.2744 |
7.8673 |
7.8673 |
2.8196 |
2.8196 |
9.2566 |
9.2566 |
2.1908 |
2.1908 |
11.2992 |
10.4762 |
10.4762 |
1.1035 |
1.1034 |
1.1034 |
| H10 |
1.1069 |
2.1944 |
2.1944 |
2.8235 |
2.8235 |
4.2788 |
4.2788 |
5.3078 |
5.3078 |
| 1.7812 |
2.5423 |
3.1042 |
3.1042 |
2.5423 |
2.5980 |
3.1500 |
3.1500 |
2.5980 |
4.8087 |
4.4667 |
4.4667 |
4.8087 |
6.2905 |
5.5232 |
5.2272 |
6.2905 |
5.2272 |
5.5232 |
| H11 |
1.1069 |
2.1944 |
2.1944 |
2.8235 |
2.8235 |
4.2788 |
4.2788 |
5.3078 |
5.3078 |
1.7812 |
| 3.1042 |
2.5423 |
2.5423 |
3.1042 |
3.1500 |
2.5980 |
2.5980 |
3.1500 |
4.4667 |
4.8087 |
4.8087 |
4.4667 |
6.2905 |
5.2272 |
5.5232 |
6.2905 |
5.5232 |
5.2272 |
| H12 |
2.1944 |
1.1069 |
2.8236 |
2.1943 |
4.2789 |
2.8234 |
5.3116 |
4.2744 |
6.7259 |
2.5423 |
3.1042 |
| 1.7812 |
3.1496 |
2.5976 |
2.5425 |
3.1043 |
4.8098 |
4.4678 |
3.1489 |
2.5968 |
5.1944 |
5.4913 |
4.9536 |
4.8307 |
4.4892 |
7.4952 |
6.8782 |
7.1058 |
| H13 |
2.1944 |
1.1069 |
2.8236 |
2.1943 |
4.2789 |
2.8234 |
5.3116 |
4.2744 |
6.7259 |
3.1042 |
2.5423 |
1.7812 |
| 2.5976 |
3.1496 |
3.1043 |
2.5425 |
4.4678 |
4.8098 |
2.5968 |
3.1489 |
5.4913 |
5.1944 |
4.9536 |
4.4892 |
4.8307 |
7.4952 |
7.1058 |
6.8782 |
| H14 |
2.1944 |
2.8236 |
1.1069 |
4.2789 |
2.1943 |
5.3116 |
2.8234 |
6.7259 |
4.2744 |
3.1042 |
2.5423 |
3.1496 |
2.5976 |
| 1.7812 |
4.8098 |
4.4678 |
2.5425 |
3.1043 |
5.1944 |
5.4913 |
3.1489 |
2.5968 |
7.4952 |
6.8782 |
7.1058 |
4.9536 |
4.8307 |
4.4892 |
| H15 |
2.1944 |
2.8236 |
1.1069 |
4.2789 |
2.1943 |
5.3116 |
2.8234 |
6.7259 |
4.2744 |
2.5423 |
3.1042 |
2.5976 |
3.1496 |
1.7812 |
| 4.4678 |
4.8098 |
3.1043 |
2.5425 |
5.4913 |
5.1944 |
2.5968 |
3.1489 |
7.4952 |
7.1058 |
6.8782 |
4.9536 |
4.4892 |
4.8307 |
| H16 |
2.8240 |
2.1946 |
4.2794 |
1.1069 |
5.3121 |
2.1939 |
6.7307 |
2.8196 |
7.8673 |
2.5980 |
3.1500 |
2.5425 |
3.1043 |
4.8098 |
4.4678 |
| 1.7811 |
5.4929 |
5.1961 |
3.1033 |
2.5414 |
6.8514 |
7.0791 |
3.8307 |
3.1773 |
2.6292 |
8.8298 |
7.8252 |
8.0260 |
| H17 |
2.8240 |
2.1946 |
4.2794 |
1.1069 |
5.3121 |
2.1939 |
6.7307 |
2.8196 |
7.8673 |
3.1500 |
2.5980 |
3.1043 |
2.5425 |
4.4678 |
4.8098 |
1.7811 |
| 5.1961 |
5.4929 |
2.5414 |
3.1033 |
7.0791 |
6.8514 |
3.8307 |
2.6292 |
3.1773 |
8.8298 |
8.0260 |
7.8252 |
| H18 |
2.8240 |
4.2794 |
2.1946 |
5.3121 |
1.1069 |
6.7307 |
2.1939 |
7.8673 |
2.8196 |
3.1500 |
2.5980 |
4.8098 |
4.4678 |
2.5425 |
3.1043 |
5.4929 |
5.1961 |
| 1.7811 |
6.8514 |
7.0791 |
3.1033 |
2.5414 |
8.8298 |
7.8252 |
8.0260 |
3.8307 |
3.1773 |
2.6292 |
| H19 |
2.8240 |
4.2794 |
2.1946 |
5.3121 |
1.1069 |
6.7307 |
2.1939 |
7.8673 |
2.8196 |
2.5980 |
3.1500 |
4.4678 |
4.8098 |
3.1043 |
2.5425 |
5.1961 |
5.4929 |
1.7811 |
| 7.0791 |
6.8514 |
2.5414 |
3.1033 |
8.8298 |
8.0260 |
7.8252 |
3.8307 |
2.6292 |
3.1773 |
| H20 |
4.2782 |
2.8228 |
5.3109 |
2.1937 |
6.7296 |
1.1067 |
7.8700 |
2.1908 |
9.2566 |
4.8087 |
4.4667 |
3.1489 |
2.5968 |
5.1944 |
5.4913 |
3.1033 |
2.5414 |
6.8514 |
7.0791 |
| 1.7809 |
7.9921 |
7.7912 |
2.5290 |
2.5481 |
3.1105 |
10.0646 |
9.5460 |
9.3779 |
| H21 |
4.2782 |
2.8228 |
5.3109 |
2.1937 |
6.7296 |
1.1067 |
7.8700 |
2.1908 |
9.2566 |
4.4667 |
4.8087 |
2.5968 |
3.1489 |
5.4913 |
5.1944 |
2.5414 |
3.1033 |
7.0791 |
6.8514 |
1.7809 |
| 7.7912 |
7.9921 |
2.5290 |
3.1105 |
2.5481 |
10.0646 |
9.3779 |
9.5460 |
| H22 |
4.2782 |
5.3109 |
2.8228 |
6.7296 |
2.1937 |
7.8700 |
1.1067 |
9.2566 |
2.1908 |
4.4667 |
4.8087 |
5.1944 |
5.4913 |
3.1489 |
2.5968 |
6.8514 |
7.0791 |
3.1033 |
2.5414 |
7.9921 |
7.7912 |
| 1.7809 |
10.0646 |
9.5460 |
9.3779 |
2.5290 |
2.5481 |
3.1105 |
| H23 |
4.2782 |
5.3109 |
2.8228 |
6.7296 |
2.1937 |
7.8700 |
1.1067 |
9.2566 |
2.1908 |
4.8087 |
4.4667 |
5.4913 |
5.1944 |
2.5968 |
3.1489 |
7.0791 |
6.8514 |
2.5414 |
3.1033 |
7.7912 |
7.9921 |
1.7809 |
| 10.0646 |
9.3779 |
9.5460 |
2.5290 |
3.1105 |
2.5481 |
| H24 |
6.1239 |
4.7970 |
7.3926 |
3.5511 |
8.7113 |
2.2061 |
9.9891 |
1.1035 |
11.2992 |
6.2905 |
6.2905 |
4.9536 |
4.9536 |
7.4952 |
7.4952 |
3.8307 |
3.8307 |
8.8298 |
8.8298 |
2.5290 |
2.5290 |
10.0646 |
10.0646 |
| 1.7878 |
1.7878 |
12.1805 |
11.4252 |
11.4252 |
| H25 |
5.3420 |
4.3043 |
6.7589 |
2.8512 |
7.9018 |
2.2060 |
9.2914 |
1.1034 |
10.4762 |
5.5232 |
5.2272 |
4.8307 |
4.4892 |
6.8782 |
7.1058 |
3.1773 |
2.6292 |
7.8252 |
8.0260 |
2.5481 |
3.1105 |
9.5460 |
9.3779 |
1.7878 |
| 1.7869 |
11.4252 |
10.6059 |
10.4543 |
| H26 |
5.3420 |
4.3043 |
6.7589 |
2.8512 |
7.9018 |
2.2060 |
9.2914 |
1.1034 |
10.4762 |
5.2272 |
5.5232 |
4.4892 |
4.8307 |
7.1058 |
6.8782 |
2.6292 |
3.1773 |
8.0260 |
7.8252 |
3.1105 |
2.5481 |
9.3779 |
9.5460 |
1.7878 |
1.7869 |
| 11.4252 |
10.4543 |
10.6059 |
| H27 |
6.1239 |
7.3926 |
4.7970 |
8.7113 |
3.5511 |
9.9891 |
2.2061 |
11.2992 |
1.1035 |
6.2905 |
6.2905 |
7.4952 |
7.4952 |
4.9536 |
4.9536 |
8.8298 |
8.8298 |
3.8307 |
3.8307 |
10.0646 |
10.0646 |
2.5290 |
2.5290 |
12.1805 |
11.4252 |
11.4252 |
| 1.7878 |
1.7878 |
| H28 |
5.3420 |
6.7589 |
4.3043 |
7.9018 |
2.8512 |
9.2914 |
2.2060 |
10.4762 |
1.1034 |
5.2272 |
5.5232 |
6.8782 |
7.1058 |
4.8307 |
4.4892 |
7.8252 |
8.0260 |
3.1773 |
2.6292 |
9.5460 |
9.3779 |
2.5481 |
3.1105 |
11.4252 |
10.6059 |
10.4543 |
1.7878 |
| 1.7869 |
| H29 |
5.3420 |
6.7589 |
4.3043 |
7.9018 |
2.8512 |
9.2914 |
2.2060 |
10.4762 |
1.1034 |
5.5232 |
5.2272 |
7.1058 |
6.8782 |
4.4892 |
4.8307 |
8.0260 |
7.8252 |
2.6292 |
3.1773 |
9.3779 |
9.5460 |
3.1105 |
2.5481 |
11.4252 |
10.4543 |
10.6059 |
1.7878 |
1.7869 |
|
Maximum atom distance is 12.1805Å
between atoms H24 and H27.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
112.312 |
|
C1 |
C3 |
C5 |
112.312 |
|
C2 |
C1 |
C3 |
112.310 |
|
C2 |
C4 |
C6 |
112.316 |
|
C3 |
C5 |
C7 |
112.316 |
|
C4 |
C6 |
C8 |
112.291 |
|
C5 |
C7 |
C9 |
112.291 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.315 |
|
C1 |
C2 |
H13 |
109.315 |
|
C1 |
C3 |
H14 |
109.315 |
|
C1 |
C3 |
H15 |
109.315 |
|
C2 |
C1 |
H10 |
109.313 |
|
C2 |
C1 |
H11 |
109.313 |
|
C2 |
C4 |
H16 |
109.339 |
|
C2 |
C4 |
H17 |
109.339 |
|
C3 |
C1 |
H10 |
109.313 |
|
C3 |
C1 |
H11 |
109.313 |
|
C3 |
C5 |
H18 |
109.339 |
|
C3 |
C5 |
H19 |
109.339 |
|
C4 |
C2 |
H12 |
109.311 |
|
C4 |
C2 |
H13 |
109.311 |
|
C4 |
C6 |
H20 |
109.283 |
|
C4 |
C6 |
H21 |
109.283 |
|
C5 |
C3 |
H14 |
109.311 |
|
C5 |
C3 |
H15 |
109.311 |
|
C5 |
C7 |
H22 |
109.283 |
|
C5 |
C7 |
H23 |
109.283 |
|
C6 |
C4 |
H16 |
109.285 |
|
C6 |
C4 |
H17 |
109.285 |
|
C6 |
C8 |
H24 |
110.727 |
|
C6 |
C8 |
H25 |
110.723 |
|
C6 |
C8 |
H26 |
110.723 |
|
C7 |
C5 |
H14 |
95.955 |
|
C7 |
C5 |
H15 |
95.955 |
|
C7 |
C9 |
H27 |
110.727 |
|
C7 |
C9 |
H28 |
110.723 |
|
C7 |
C9 |
H29 |
110.723 |
|
C8 |
C6 |
H20 |
109.350 |
|
C8 |
C6 |
H21 |
109.350 |
|
C9 |
C7 |
H22 |
109.350 |
|
C9 |
C7 |
H23 |
109.350 |
|
H10 |
C1 |
H11 |
107.142 |
|
H12 |
C2 |
H13 |
107.141 |
|
H14 |
C3 |
H15 |
107.141 |
|
H16 |
C4 |
H17 |
107.139 |
|
H18 |
C5 |
H19 |
107.139 |
|
H20 |
C6 |
H21 |
107.147 |
|
H22 |
C7 |
H23 |
107.147 |
|
H24 |
C8 |
H25 |
108.215 |
|
H24 |
C8 |
H26 |
108.215 |
|
H25 |
C8 |
H26 |
108.138 |
|
H27 |
C9 |
H28 |
108.215 |
|
H27 |
C9 |
H29 |
108.215 |
|
H28 |
C9 |
H29 |
108.138 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.