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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 C6H15N (triethylamine)
1A C3
1910171554
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3 INChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N
MP2/TZVP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0188 |
|
0.0000 |
-0.0000 |
0.0188 |
| C2 |
0.3379 |
1.3470 |
-0.4400 |
|
-1.3837 |
-0.1180 |
-0.4400 |
| C3 |
0.9976 |
-0.9661 |
-0.4400 |
|
0.5897 |
1.2573 |
-0.4400 |
| C4 |
-1.3355 |
-0.3809 |
-0.4400 |
|
0.7941 |
-1.1393 |
-0.4400 |
| C5 |
-0.2864 |
2.4305 |
0.4257 |
|
-2.2057 |
-1.0603 |
0.4257 |
| C6 |
2.2480 |
-0.9673 |
0.4257 |
|
0.1846 |
2.4403 |
0.4257 |
| C7 |
-1.9617 |
-1.4632 |
0.4257 |
|
2.0211 |
-1.3800 |
0.4257 |
| H8 |
1.4221 |
1.4564 |
-0.3990 |
|
-1.8393 |
0.8719 |
-0.3990 |
| H9 |
0.0455 |
1.4821 |
-1.4957 |
|
-1.4165 |
-0.4384 |
-1.4957 |
| H10 |
0.5502 |
-1.9598 |
-0.3990 |
|
1.6748 |
1.1570 |
-0.3990 |
| H11 |
1.2608 |
-0.7804 |
-1.4957 |
|
0.3286 |
1.4459 |
-1.4957 |
| H12 |
-1.9723 |
0.5034 |
-0.3990 |
|
0.1646 |
-2.0289 |
-0.3990 |
| H13 |
-1.3062 |
-0.7017 |
-1.4957 |
|
1.0879 |
-1.0075 |
-1.4957 |
| H14 |
-1.3748 |
2.3762 |
0.4196 |
|
-1.8008 |
-2.0720 |
0.4196 |
| H15 |
0.0542 |
2.3226 |
1.4551 |
|
-2.2143 |
-0.7032 |
1.4551 |
| H16 |
0.0000 |
3.4188 |
0.0616 |
|
-3.2334 |
-1.1105 |
0.0616 |
| H17 |
2.7452 |
0.0025 |
0.4196 |
|
-0.8940 |
2.5956 |
0.4196 |
| H18 |
1.9844 |
-1.2082 |
1.4551 |
|
0.4982 |
2.2692 |
1.4551 |
| H19 |
2.9608 |
-1.7094 |
0.0616 |
|
0.6550 |
3.3555 |
0.0616 |
| H20 |
-1.3704 |
-2.3787 |
0.4196 |
|
2.6948 |
-0.5235 |
0.4196 |
| H21 |
-2.0385 |
-1.1144 |
1.4551 |
|
1.7161 |
-1.5660 |
1.4551 |
| H22 |
-2.9608 |
-1.7094 |
0.0616 |
|
2.5784 |
-2.2450 |
0.0616 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
| N1 |
|
1.4626 |
1.4626 |
1.4626 |
2.4809 |
2.4809 |
2.4809 |
2.0780 |
2.1195 |
2.0780 |
2.1195 |
2.0780 |
2.1195 |
2.7743 |
2.7314 |
3.4191 |
2.7743 |
2.7314 |
3.4191 |
2.7743 |
2.7314 |
3.4191 |
| C2 |
1.4626 |
| 2.4054 |
2.4054 |
1.5208 |
3.1232 |
3.7330 |
1.0905 |
1.1038 |
3.3139 |
2.5480 |
2.4597 |
2.8310 |
2.1751 |
2.1502 |
2.1582 |
2.8883 |
3.5821 |
4.0587 |
4.1879 |
3.9112 |
4.5248 |
| C3 |
1.4626 |
2.4054 |
| 2.4054 |
3.7330 |
1.5208 |
3.1232 |
2.4597 |
2.8310 |
1.0905 |
1.1038 |
3.3139 |
2.5480 |
4.1879 |
3.9112 |
4.5248 |
2.1751 |
2.1502 |
2.1582 |
2.8883 |
3.5821 |
4.0587 |
| C4 |
1.4626 |
2.4054 |
2.4054 |
| 3.1232 |
3.7330 |
1.5208 |
3.3139 |
2.5480 |
2.4597 |
2.8310 |
1.0905 |
1.1038 |
2.8883 |
3.5821 |
4.0587 |
4.1879 |
3.9112 |
4.5248 |
2.1751 |
2.1502 |
2.1582 |
| C5 |
2.4809 |
1.5208 |
3.7330 |
3.1232 |
| 4.2388 |
4.2388 |
2.1326 |
2.1683 |
4.5447 |
4.0491 |
2.6901 |
3.8135 |
1.0898 |
1.0896 |
1.0915 |
3.8840 |
4.4109 |
5.2740 |
4.9298 |
4.0861 |
4.9420 |
| C6 |
2.4809 |
3.1232 |
1.5208 |
3.7330 |
4.2388 |
| 4.2388 |
2.6901 |
3.8135 |
2.1326 |
2.1683 |
4.5447 |
4.0491 |
4.9298 |
4.0861 |
4.9420 |
1.0898 |
1.0896 |
1.0915 |
3.8840 |
4.4109 |
5.2740 |
| C7 |
2.4809 |
3.7330 |
3.1232 |
1.5208 |
4.2388 |
4.2388 |
| 4.5447 |
4.0491 |
2.6901 |
3.8135 |
2.1326 |
2.1683 |
3.8840 |
4.4109 |
5.2740 |
4.9298 |
4.0861 |
4.9420 |
1.0898 |
1.0896 |
1.0915 |
| H8 |
2.0780 |
1.0905 |
2.4597 |
3.3139 |
2.1326 |
2.6901 |
4.5447 |
| 1.7603 |
3.5257 |
2.4964 |
3.5257 |
3.6474 |
3.0559 |
2.4615 |
2.4669 |
2.1295 |
3.2945 |
3.5499 |
4.8142 |
4.6928 |
5.4262 |
| H9 |
2.1195 |
1.1038 |
2.8310 |
2.5480 |
2.1683 |
3.8135 |
4.0491 |
1.7603 |
| 3.6474 |
2.5682 |
2.4964 |
2.5682 |
2.5466 |
3.0682 |
2.4856 |
3.6258 |
4.4389 |
4.5945 |
4.5364 |
4.4488 |
4.6527 |
| H10 |
2.0780 |
3.3139 |
1.0905 |
2.4597 |
4.5447 |
2.1326 |
2.6901 |
3.5257 |
3.6474 |
| 1.7603 |
3.5257 |
2.4964 |
4.8142 |
4.6928 |
5.4262 |
3.0559 |
2.4615 |
2.4669 |
2.1295 |
3.2945 |
3.5499 |
| H11 |
2.1195 |
2.5480 |
1.1038 |
2.8310 |
4.0491 |
2.1683 |
3.8135 |
2.4964 |
2.5682 |
1.7603 |
| 3.6474 |
2.5682 |
4.5364 |
4.4488 |
4.6527 |
2.5466 |
3.0682 |
2.4856 |
3.6258 |
4.4390 |
4.5945 |
| H12 |
2.0780 |
2.4597 |
3.3139 |
1.0905 |
2.6901 |
4.5447 |
2.1326 |
3.5257 |
2.4964 |
3.5257 |
3.6474 |
| 1.7603 |
2.1295 |
3.2945 |
3.5499 |
4.8142 |
4.6928 |
5.4262 |
3.0559 |
2.4615 |
2.4669 |
| H13 |
2.1195 |
2.8310 |
2.5480 |
1.1038 |
3.8135 |
4.0491 |
2.1683 |
3.6474 |
2.5682 |
2.4964 |
2.5682 |
1.7603 |
| 3.6258 |
4.4389 |
4.5945 |
4.5364 |
4.4488 |
4.6527 |
2.5466 |
3.0682 |
2.4856 |
| H14 |
2.7743 |
2.1751 |
4.1879 |
2.8883 |
1.0898 |
4.9298 |
3.8840 |
3.0559 |
2.5466 |
4.8142 |
4.5364 |
2.1295 |
3.6258 |
| 1.7655 |
1.7622 |
4.7549 |
5.0204 |
5.9680 |
4.7549 |
3.7009 |
4.3972 |
| H15 |
2.7314 |
2.1502 |
3.9112 |
3.5821 |
1.0896 |
4.0861 |
4.4109 |
2.4615 |
3.0682 |
4.6928 |
4.4488 |
3.2945 |
4.4389 |
1.7655 |
| 1.7738 |
3.7009 |
4.0240 |
5.1621 |
5.0204 |
4.0240 |
5.2239 |
| H16 |
3.4191 |
2.1582 |
4.5248 |
4.0587 |
1.0915 |
4.9420 |
5.2740 |
2.4669 |
2.4856 |
5.4262 |
4.6527 |
3.5499 |
4.5945 |
1.7622 |
1.7738 |
| 4.3972 |
5.2239 |
5.9215 |
5.9680 |
5.1621 |
5.9215 |
| H17 |
2.7743 |
2.8883 |
2.1751 |
4.1879 |
3.8840 |
1.0898 |
4.9298 |
2.1295 |
3.6258 |
3.0559 |
2.5466 |
4.8142 |
4.5364 |
4.7549 |
3.7009 |
4.3972 |
| 1.7655 |
1.7622 |
4.7549 |
5.0204 |
5.9680 |
| H18 |
2.7314 |
3.5821 |
2.1502 |
3.9112 |
4.4109 |
1.0896 |
4.0861 |
3.2945 |
4.4389 |
2.4615 |
3.0682 |
4.6928 |
4.4488 |
5.0204 |
4.0240 |
5.2239 |
1.7655 |
| 1.7738 |
3.7009 |
4.0240 |
5.1621 |
| H19 |
3.4191 |
4.0587 |
2.1582 |
4.5248 |
5.2740 |
1.0915 |
4.9420 |
3.5499 |
4.5945 |
2.4669 |
2.4856 |
5.4262 |
4.6527 |
5.9680 |
5.1621 |
5.9215 |
1.7622 |
1.7738 |
| 4.3972 |
5.2239 |
5.9215 |
| H20 |
2.7743 |
4.1879 |
2.8883 |
2.1751 |
4.9298 |
3.8840 |
1.0898 |
4.8142 |
4.5364 |
2.1295 |
3.6258 |
3.0559 |
2.5466 |
4.7549 |
5.0204 |
5.9680 |
4.7549 |
3.7009 |
4.3972 |
| 1.7655 |
1.7622 |
| H21 |
2.7314 |
3.9112 |
3.5821 |
2.1502 |
4.0861 |
4.4109 |
1.0896 |
4.6928 |
4.4488 |
3.2945 |
4.4390 |
2.4615 |
3.0682 |
3.7009 |
4.0240 |
5.1621 |
5.0204 |
4.0240 |
5.2239 |
1.7655 |
| 1.7738 |
| H22 |
3.4191 |
4.5248 |
4.0587 |
2.1582 |
4.9420 |
5.2740 |
1.0915 |
5.4262 |
4.6527 |
3.5499 |
4.5945 |
2.4669 |
2.4856 |
4.3972 |
5.2239 |
5.9215 |
5.9680 |
5.1621 |
5.9215 |
1.7622 |
1.7738 |
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Maximum atom distance is 5.9680Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.504 |
|
N1 |
C3 |
C6 |
112.504 |
|
N1 |
C4 |
C7 |
112.504 |
|
C2 |
N1 |
C3 |
110.634 |
|
C2 |
N1 |
C4 |
110.634 |
|
C3 |
N1 |
C4 |
110.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.074 |
|
N1 |
C2 |
H9 |
110.580 |
|
N1 |
C3 |
H10 |
108.074 |
|
N1 |
C3 |
H11 |
110.580 |
|
N1 |
C4 |
H12 |
108.074 |
|
N1 |
C4 |
H13 |
110.580 |
|
C2 |
C5 |
H14 |
111.792 |
|
C2 |
C5 |
H15 |
109.814 |
|
C2 |
C5 |
H16 |
110.334 |
|
C3 |
C6 |
H17 |
111.792 |
|
C3 |
C6 |
H18 |
109.814 |
|
C3 |
C6 |
H19 |
110.334 |
|
C4 |
C7 |
H20 |
111.792 |
|
C4 |
C7 |
H21 |
109.814 |
|
C4 |
C7 |
H22 |
110.334 |
|
C5 |
C2 |
H8 |
108.375 |
|
C5 |
C2 |
H9 |
110.401 |
|
C6 |
C3 |
H10 |
108.375 |
|
C6 |
C3 |
H11 |
110.401 |
|
C7 |
C4 |
H12 |
108.375 |
|
C7 |
C4 |
H13 |
110.401 |
|
H8 |
C2 |
H9 |
106.683 |
|
H10 |
C3 |
H11 |
106.683 |
|
H12 |
C4 |
H13 |
106.683 |
|
H14 |
C5 |
H15 |
108.210 |
|
H14 |
C5 |
H16 |
107.775 |
|
H15 |
C5 |
H16 |
108.833 |
|
H17 |
C6 |
H18 |
108.210 |
|
H17 |
C6 |
H19 |
107.775 |
|
H18 |
C6 |
H19 |
108.833 |
|
H20 |
C7 |
H21 |
108.210 |
|
H20 |
C7 |
H22 |
107.775 |
|
H21 |
C7 |
H22 |
108.833 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.