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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
MP2/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.0180 |
-0.0262 |
-0.1762 |
|
2.0163 |
0.0167 |
-0.1960 |
| H2 |
-2.8242 |
-0.6504 |
-0.0909 |
|
2.8264 |
0.6367 |
-0.1169 |
| H3 |
-2.1873 |
0.8094 |
0.3886 |
|
2.1869 |
-0.8213 |
0.3650 |
| C4 |
-0.7566 |
-0.7125 |
0.2464 |
|
0.7625 |
0.7081 |
0.2409 |
| H5 |
-0.6220 |
-0.7754 |
1.3420 |
|
0.6390 |
0.7686 |
1.3379 |
| H6 |
-0.7947 |
-1.7379 |
-0.1410 |
|
0.8019 |
1.7343 |
-0.1441 |
| C7 |
1.7673 |
-0.7657 |
0.0280 |
|
-1.7631 |
0.7743 |
0.0474 |
| H8 |
1.8926 |
-0.7626 |
1.1180 |
|
-1.8777 |
0.7689 |
1.1386 |
| H9 |
1.7235 |
-1.8065 |
-0.3149 |
|
-1.7175 |
1.8158 |
-0.2931 |
| H10 |
2.6458 |
-0.2891 |
-0.4217 |
|
-2.6484 |
0.3033 |
-0.3949 |
| C11 |
0.5508 |
1.4696 |
0.1067 |
|
-0.5570 |
-1.4672 |
0.1081 |
| H12 |
1.4340 |
1.9623 |
-0.3160 |
|
-1.4467 |
-1.9544 |
-0.3072 |
| H13 |
-0.3392 |
2.0153 |
-0.2223 |
|
0.3270 |
-2.0164 |
-0.2311 |
| H14 |
0.6200 |
1.5152 |
1.2016 |
|
-0.6157 |
-1.5154 |
1.2035 |
| C15 |
0.4765 |
-0.0041 |
-0.3583 |
|
-0.4800 |
0.0074 |
-0.3536 |
| H16 |
0.3491 |
-0.0214 |
-1.4471 |
|
-0.3631 |
0.0271 |
-1.4436 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
H16 |
| N1 |
|
1.0232 |
1.0227 |
1.4969 |
2.1943 |
2.1042 |
3.8623 |
4.1845 |
4.1458 |
4.6777 |
2.9860 |
3.9862 |
2.6435 |
3.3516 |
2.5012 |
2.6867 |
| H2 |
1.0232 |
| 1.6634 |
2.0959 |
2.6303 |
2.3031 |
4.5945 |
4.8706 |
4.6977 |
5.4919 |
3.9905 |
5.0009 |
3.6467 |
4.2689 |
3.3740 |
3.5078 |
| H3 |
1.0227 |
1.6634 |
| 2.0936 |
2.4229 |
2.9510 |
4.2720 |
4.4327 |
4.7573 |
5.0222 |
2.8306 |
3.8651 |
2.2897 |
3.0067 |
2.8837 |
3.2393 |
| C4 |
1.4969 |
2.0959 |
2.0936 |
|
1.1056 |
1.0968 |
2.5339 |
2.7893 |
2.7682 |
3.4931 |
2.5476 |
3.5028 |
2.7991 |
2.7875 |
1.5453 |
2.1373 |
| H5 |
2.1943 |
2.6303 |
2.4229 |
1.1056 |
| 1.7764 |
2.7268 |
2.5246 |
3.0512 |
3.7451 |
2.8181 |
3.8041 |
3.2117 |
2.6094 |
2.1663 |
3.0481 |
| H6 |
2.1042 |
2.3031 |
2.9510 |
1.0968 |
1.7764 |
| 2.7455 |
3.1237 |
2.5251 |
3.7437 |
3.4871 |
4.3231 |
3.7816 |
3.7929 |
2.1608 |
2.4414 |
| C7 |
3.8623 |
4.5945 |
4.2720 |
2.5339 |
2.7268 |
2.7455 |
|
1.0972 |
1.0967 |
1.0960 |
2.5461 |
2.7698 |
3.4977 |
2.8100 |
1.5477 |
2.1775 |
| H8 |
4.1845 |
4.8706 |
4.4327 |
2.7893 |
2.5246 |
3.1237 |
1.0972 |
| 1.7809 |
1.7783 |
2.7940 |
3.1133 |
3.8072 |
2.6105 |
2.1818 |
3.0841 |
| H9 |
4.1458 |
4.6977 |
4.7573 |
2.7682 |
3.0512 |
2.5251 |
1.0967 |
1.7809 |
| 1.7789 |
3.5052 |
3.7800 |
4.3439 |
3.8146 |
2.1921 |
2.5214 |
| H10 |
4.6777 |
5.4919 |
5.0222 |
3.4931 |
3.7451 |
3.7437 |
1.0960 |
1.7783 |
1.7789 |
| 2.7860 |
2.5591 |
3.7763 |
3.1614 |
2.1889 |
2.5295 |
| C11 |
2.9860 |
3.9905 |
2.8306 |
2.5476 |
2.8181 |
3.4871 |
2.5461 |
2.7940 |
3.5052 |
2.7860 |
|
1.0961 |
1.0946 |
1.0980 |
1.5472 |
2.1630 |
| H12 |
3.9862 |
5.0009 |
3.8651 |
3.5028 |
3.8041 |
4.3231 |
2.7698 |
3.1133 |
3.7800 |
2.5591 |
1.0961 |
| 1.7764 |
1.7792 |
2.1875 |
2.5282 |
| H13 |
2.6435 |
3.6467 |
2.2897 |
2.7991 |
3.2117 |
3.7816 |
3.4977 |
3.8072 |
4.3439 |
3.7763 |
1.0946 |
1.7764 |
| 1.7883 |
2.1822 |
2.4743 |
| H14 |
3.3516 |
4.2689 |
3.0067 |
2.7875 |
2.6094 |
3.7929 |
2.8100 |
2.6105 |
3.8146 |
3.1614 |
1.0980 |
1.7792 |
1.7883 |
| 2.1822 |
3.0741 |
| C15 |
2.5012 |
3.3740 |
2.8837 |
1.5453 |
2.1663 |
2.1608 |
1.5477 |
2.1818 |
2.1921 |
2.1889 |
1.5472 |
2.1875 |
2.1822 |
2.1822 |
|
1.0964 |
| H16 |
2.6867 |
3.5078 |
3.2393 |
2.1373 |
3.0481 |
2.4414 |
2.1775 |
3.0841 |
2.5214 |
2.5295 |
2.1630 |
2.5282 |
2.4743 |
3.0741 |
1.0964 |
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Maximum atom distance is 5.4919Å
between atoms H2 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
C15 |
110.594 |
|
C4 |
C15 |
C7 |
110.015 |
|
C4 |
C15 |
C11 |
110.938 |
|
C7 |
C15 |
C11 |
110.712 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C4 |
H5 |
114.105 |
|
N1 |
C4 |
H6 |
107.436 |
|
H2 |
N1 |
H3 |
108.783 |
|
H2 |
N1 |
C4 |
111.143 |
|
H3 |
N1 |
C4 |
110.985 |
|
C4 |
C15 |
H16 |
106.775 |
|
H5 |
C4 |
H6 |
107.521 |
|
H5 |
C4 |
C15 |
108.464 |
|
H6 |
C4 |
C15 |
108.547 |
|
C7 |
C15 |
H16 |
109.697 |
|
H8 |
C7 |
H9 |
108.531 |
|
H8 |
C7 |
H10 |
108.355 |
|
H8 |
C7 |
C15 |
109.987 |
|
H9 |
C7 |
H10 |
108.448 |
|
H9 |
C7 |
C15 |
110.831 |
|
H10 |
C7 |
C15 |
110.618 |
|
C11 |
C15 |
H16 |
108.608 |
|
H12 |
C11 |
H13 |
108.368 |
|
H12 |
C11 |
H14 |
108.369 |
|
H12 |
C11 |
C15 |
110.545 |
|
H13 |
C11 |
H14 |
109.288 |
|
H13 |
C11 |
C15 |
110.212 |
|
H14 |
C11 |
C15 |
110.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.