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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 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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.0200 |
-0.0109 |
-0.1870 |
|
2.0182 |
-0.0006 |
-0.2055 |
| H2 |
-2.8087 |
-0.5746 |
0.0488 |
|
2.8124 |
0.5582 |
0.0238 |
| H3 |
-2.1504 |
0.8535 |
0.2926 |
|
2.1479 |
-0.8665 |
0.2715 |
| C4 |
-0.7857 |
-0.6643 |
0.2336 |
|
0.7917 |
0.6593 |
0.2273 |
| H5 |
-0.6961 |
-0.7199 |
1.3193 |
|
0.7123 |
0.7138 |
1.3139 |
| H6 |
-0.8314 |
-1.6862 |
-0.1238 |
|
0.8400 |
1.6815 |
-0.1290 |
| C7 |
1.7110 |
-0.8161 |
0.0259 |
|
-1.7059 |
0.8260 |
0.0428 |
| H8 |
1.8597 |
-0.8397 |
1.1007 |
|
-1.8446 |
0.8489 |
1.1190 |
| H9 |
1.6288 |
-1.8408 |
-0.3181 |
|
-1.6209 |
1.8508 |
-0.3004 |
| H10 |
2.6035 |
-0.3913 |
-0.4176 |
|
-2.6049 |
0.4071 |
-0.3930 |
| C11 |
0.6276 |
1.4516 |
0.1074 |
|
-0.6350 |
-1.4481 |
0.1111 |
| H12 |
1.5396 |
1.8817 |
-0.2891 |
|
-1.5531 |
-1.8723 |
-0.2777 |
| H13 |
-0.1910 |
2.0701 |
-0.2347 |
|
0.1768 |
-2.0709 |
-0.2395 |
| H14 |
0.6784 |
1.5222 |
1.1904 |
|
-0.6763 |
-1.5201 |
1.1943 |
| C15 |
0.4708 |
-0.0025 |
-0.3401 |
|
-0.4739 |
0.0058 |
-0.3357 |
| H16 |
0.3660 |
-0.0106 |
-1.4205 |
|
-0.3789 |
0.0149 |
-1.4171 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
0.9977 |
0.9971 |
1.4585 |
2.1270 |
2.0551 |
3.8228 |
4.1710 |
4.0840 |
4.6448 |
3.0389 |
4.0328 |
2.7709 |
3.3955 |
2.4955 |
2.6860 |
| H2 |
0.9977 |
|
1.5914 |
2.0334 |
2.4696 |
2.2750 |
4.5262 |
4.7928 |
4.6292 |
5.4354 |
3.9896 |
5.0056 |
3.7320 |
4.2262 |
3.3517 |
3.5434 |
| H3 |
0.9971 |
1.5914 |
| 2.0419 |
2.3759 |
2.8920 |
4.2153 |
4.4273 |
4.6813 |
4.9652 |
2.8476 |
3.8745 |
2.3658 |
3.0423 |
2.8291 |
3.1644 |
| C4 |
1.4585 |
2.0334 |
2.0419 |
|
1.0908 |
1.0836 |
2.5099 |
2.7895 |
2.7420 |
3.4620 |
2.5476 |
3.4875 |
2.8372 |
2.8000 |
1.5316 |
2.1189 |
| H5 |
2.1270 |
2.4696 |
2.3759 |
1.0908 |
| 1.7420 |
2.7342 |
2.5679 |
3.0565 |
3.7432 |
2.8170 |
3.7886 |
3.2333 |
2.6331 |
2.1517 |
3.0228 |
| H6 |
2.0551 |
2.2750 |
2.8920 |
1.0836 |
1.7420 |
| 2.6913 |
3.0754 |
2.4726 |
3.6826 |
3.4681 |
4.2871 |
3.8122 |
3.7816 |
2.1395 |
2.4337 |
| C7 |
3.8228 |
4.5262 |
4.2153 |
2.5099 |
2.7342 |
2.6913 |
|
1.0853 |
1.0840 |
1.0834 |
2.5145 |
2.7216 |
3.4664 |
2.8089 |
1.5277 |
2.1331 |
| H8 |
4.1710 |
4.7928 |
4.4273 |
2.7895 |
2.5679 |
3.0754 |
1.0853 |
| 1.7517 |
1.7492 |
2.7848 |
3.0725 |
3.8021 |
2.6424 |
2.1693 |
3.0456 |
| H9 |
4.0840 |
4.6292 |
4.6813 |
2.7420 |
3.0565 |
2.4726 |
1.0840 |
1.7517 |
| 1.7496 |
3.4675 |
3.7237 |
4.3144 |
3.8064 |
2.1727 |
2.4819 |
| H10 |
4.6448 |
5.4354 |
4.9652 |
3.4620 |
3.7432 |
3.6826 |
1.0834 |
1.7492 |
1.7496 |
| 2.7525 |
2.5130 |
3.7285 |
3.1548 |
2.1692 |
2.4814 |
| C11 |
3.0389 |
3.9896 |
2.8476 |
2.5476 |
2.8170 |
3.4681 |
2.5145 |
2.7848 |
3.4675 |
2.7525 |
|
1.0835 |
1.0816 |
1.0864 |
1.5295 |
2.1310 |
| H12 |
4.0328 |
5.0056 |
3.8745 |
3.4875 |
3.7886 |
4.2871 |
2.7216 |
3.0725 |
3.7237 |
2.5130 |
1.0835 |
| 1.7417 |
1.7492 |
2.1669 |
2.4977 |
| H13 |
2.7709 |
3.7320 |
2.3658 |
2.8372 |
3.2333 |
3.8122 |
3.4664 |
3.8021 |
4.3144 |
3.7285 |
1.0816 |
1.7417 |
| 1.7570 |
2.1783 |
2.4589 |
| H14 |
3.3955 |
4.2262 |
3.0423 |
2.8000 |
2.6331 |
3.7816 |
2.8089 |
2.6424 |
3.8064 |
3.1548 |
1.0864 |
1.7492 |
1.7570 |
| 2.1703 |
3.0437 |
| C15 |
2.4955 |
3.3517 |
2.8291 |
1.5316 |
2.1517 |
2.1395 |
1.5277 |
2.1693 |
2.1727 |
2.1692 |
1.5295 |
2.1669 |
2.1783 |
2.1703 |
|
1.0856 |
| H16 |
2.6860 |
3.5434 |
3.1644 |
2.1189 |
3.0228 |
2.4337 |
2.1331 |
3.0456 |
2.4819 |
2.4814 |
2.1310 |
2.4977 |
2.4589 |
3.0437 |
1.0856 |
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Maximum atom distance is 5.4354Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
113.123 |
|
C4 |
C15 |
C7 |
110.252 |
|
C4 |
C15 |
C11 |
112.660 |
|
C7 |
C15 |
C11 |
110.671 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
112.299 |
|
N1 |
C4 |
H6 |
106.962 |
|
H2 |
N1 |
H3 |
105.831 |
|
H2 |
N1 |
C4 |
110.352 |
|
H3 |
N1 |
C4 |
111.121 |
|
C4 |
C15 |
H16 |
106.880 |
|
H5 |
C4 |
H6 |
106.478 |
|
H5 |
C4 |
C15 |
109.110 |
|
H6 |
C4 |
C15 |
108.571 |
|
C7 |
C15 |
H16 |
108.231 |
|
H8 |
C7 |
H9 |
107.701 |
|
H8 |
C7 |
H10 |
107.517 |
|
H8 |
C7 |
C15 |
111.106 |
|
H9 |
C7 |
H10 |
107.654 |
|
H9 |
C7 |
C15 |
111.461 |
|
H10 |
C7 |
C15 |
111.215 |
|
C11 |
C15 |
H16 |
107.952 |
|
H12 |
C11 |
H13 |
107.111 |
|
H12 |
C11 |
H14 |
107.432 |
|
H12 |
C11 |
C15 |
110.893 |
|
H13 |
C11 |
H14 |
108.273 |
|
H13 |
C11 |
C15 |
111.937 |
|
H14 |
C11 |
C15 |
110.997 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.