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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 C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)
1A C1
1910171554
InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3 INChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N
HF/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.0096 |
-0.0236 |
-0.1888 |
|
-2.0113 |
-0.0119 |
-0.1708 |
| H2 |
-2.8043 |
-0.5810 |
0.0395 |
|
-2.8071 |
-0.5651 |
0.0636 |
| H3 |
-2.1377 |
0.8654 |
0.2440 |
|
-2.1304 |
0.8770 |
0.2647 |
| C4 |
-0.7786 |
-0.6663 |
0.2449 |
|
-0.7801 |
-0.6623 |
0.2507 |
| H5 |
-0.6820 |
-0.7004 |
1.3318 |
|
-0.6740 |
-0.6990 |
1.3366 |
| H6 |
-0.8132 |
-1.6944 |
-0.0964 |
|
-0.8237 |
-1.6896 |
-0.0922 |
| C7 |
1.7138 |
-0.8079 |
0.0198 |
|
1.7092 |
-0.8177 |
0.0030 |
| H8 |
1.8670 |
-0.8339 |
1.0945 |
|
1.8719 |
-0.8465 |
1.0763 |
| H9 |
1.6362 |
-1.8320 |
-0.3286 |
|
1.6228 |
-1.8406 |
-0.3465 |
| H10 |
2.6001 |
-0.3728 |
-0.4273 |
|
2.5940 |
-0.3868 |
-0.4512 |
| C11 |
0.6117 |
1.4515 |
0.1106 |
|
0.6210 |
1.4477 |
0.1077 |
| H12 |
1.5094 |
1.8951 |
-0.3047 |
|
1.5174 |
1.8871 |
-0.3148 |
| H13 |
-0.2255 |
2.0582 |
-0.2119 |
|
-0.2157 |
2.0598 |
-0.2062 |
| H14 |
0.6824 |
1.5181 |
1.1929 |
|
0.7017 |
1.5120 |
1.1894 |
| C15 |
0.4667 |
-0.0019 |
-0.3406 |
|
0.4636 |
-0.0039 |
-0.3448 |
| H16 |
0.3530 |
-0.0088 |
-1.4205 |
|
0.3402 |
-0.0082 |
-1.4236 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
0.9971 |
0.9970 |
1.4549 |
2.1290 |
2.0571 |
3.8108 |
4.1632 |
4.0721 |
4.6291 |
3.0228 |
4.0099 |
2.7418 |
3.3960 |
2.4811 |
2.6645 |
| H2 |
0.9971 |
| 1.6056 |
2.0379 |
2.4876 |
2.2853 |
4.5238 |
4.7957 |
4.6281 |
5.4285 |
3.9756 |
4.9858 |
3.6984 |
4.2301 |
3.3436 |
3.5253 |
| H3 |
0.9970 |
1.6056 |
| 2.0477 |
2.3987 |
2.9022 |
4.2052 |
4.4327 |
4.6740 |
4.9427 |
2.8144 |
3.8292 |
2.2994 |
3.0462 |
2.8065 |
3.1206 |
| C4 |
1.4549 |
2.0379 |
2.0477 |
|
1.0917 |
1.0839 |
2.5065 |
2.7837 |
2.7421 |
3.4573 |
2.5369 |
3.4782 |
2.8173 |
2.7937 |
1.5281 |
2.1181 |
| H5 |
2.1290 |
2.4876 |
2.3987 |
1.0917 |
| 1.7450 |
2.7336 |
2.5635 |
3.0678 |
3.7382 |
2.7921 |
3.7706 |
3.1939 |
2.6082 |
2.1458 |
3.0207 |
| H6 |
2.0571 |
2.2853 |
2.9022 |
1.0839 |
1.7450 |
| 2.6805 |
3.0566 |
2.4643 |
3.6752 |
3.4598 |
4.2806 |
3.8001 |
3.7709 |
2.1360 |
2.4403 |
| C7 |
3.8108 |
4.5238 |
4.2052 |
2.5065 |
2.7336 |
2.6805 |
|
1.0859 |
1.0845 |
1.0839 |
2.5155 |
2.7301 |
3.4683 |
2.8018 |
1.5280 |
2.1365 |
| H8 |
4.1632 |
4.7957 |
4.4327 |
2.7837 |
2.5635 |
3.0566 |
1.0859 |
| 1.7535 |
1.7510 |
2.7869 |
3.0876 |
3.8013 |
2.6353 |
2.1709 |
3.0493 |
| H9 |
4.0721 |
4.6281 |
4.6740 |
2.7421 |
3.0678 |
2.4643 |
1.0845 |
1.7535 |
| 1.7516 |
3.4675 |
3.7294 |
4.3143 |
3.8010 |
2.1719 |
2.4826 |
| H10 |
4.6291 |
5.4285 |
4.9427 |
3.4573 |
3.7382 |
3.6752 |
1.0839 |
1.7510 |
1.7516 |
| 2.7515 |
2.5195 |
3.7336 |
3.1429 |
2.1671 |
2.4836 |
| C11 |
3.0228 |
3.9756 |
2.8144 |
2.5369 |
2.7921 |
3.4598 |
2.5155 |
2.7869 |
3.4675 |
2.7515 |
|
1.0840 |
1.0831 |
1.0867 |
1.5287 |
2.1315 |
| H12 |
4.0099 |
4.9858 |
3.8292 |
3.4782 |
3.7706 |
4.2806 |
2.7301 |
3.0876 |
3.7294 |
2.5195 |
1.0840 |
| 1.7450 |
1.7518 |
2.1650 |
2.4914 |
| H13 |
2.7418 |
3.6984 |
2.2994 |
2.8173 |
3.1939 |
3.8001 |
3.4683 |
3.8013 |
4.3143 |
3.7336 |
1.0831 |
1.7450 |
| 1.7577 |
2.1770 |
2.4632 |
| H14 |
3.3960 |
4.2301 |
3.0462 |
2.7937 |
2.6082 |
3.7709 |
2.8018 |
2.6353 |
3.8010 |
3.1429 |
1.0867 |
1.7518 |
1.7577 |
| 2.1699 |
3.0446 |
| C15 |
2.4811 |
3.3436 |
2.8065 |
1.5281 |
2.1458 |
2.1360 |
1.5280 |
2.1709 |
2.1719 |
2.1671 |
1.5287 |
2.1650 |
2.1770 |
2.1699 |
|
1.0859 |
| H16 |
2.6645 |
3.5253 |
3.1206 |
2.1181 |
3.0207 |
2.4403 |
2.1365 |
3.0493 |
2.4826 |
2.4836 |
2.1315 |
2.4914 |
2.4632 |
3.0446 |
1.0859 |
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Maximum atom distance is 5.4285Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
112.538 |
|
C4 |
C15 |
C7 |
110.202 |
|
C4 |
C15 |
C11 |
112.185 |
|
C7 |
C15 |
C11 |
110.760 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
112.668 |
|
N1 |
C4 |
H6 |
107.341 |
|
H2 |
N1 |
H3 |
107.257 |
|
H2 |
N1 |
C4 |
111.054 |
|
H3 |
N1 |
C4 |
111.911 |
|
C4 |
C15 |
H16 |
107.038 |
|
H5 |
C4 |
H6 |
106.663 |
|
H5 |
C4 |
C15 |
108.845 |
|
H6 |
C4 |
C15 |
108.533 |
|
C7 |
C15 |
H16 |
108.462 |
|
H8 |
C7 |
H9 |
107.785 |
|
H8 |
C7 |
H10 |
107.606 |
|
H8 |
C7 |
C15 |
111.177 |
|
H9 |
C7 |
H10 |
107.760 |
|
H9 |
C7 |
C15 |
111.346 |
|
H10 |
C7 |
C15 |
110.996 |
|
C11 |
C15 |
H16 |
108.028 |
|
H12 |
C11 |
H13 |
107.266 |
|
H12 |
C11 |
H14 |
107.613 |
|
H12 |
C11 |
C15 |
110.770 |
|
H13 |
C11 |
H14 |
108.210 |
|
H13 |
C11 |
C15 |
111.797 |
|
H14 |
C11 |
C15 |
111.005 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.