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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 C6H15N (triethylamine)
1A C3
1910171554
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3 INChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0200 |
|
-0.0000 |
-0.0000 |
0.0200 |
| C2 |
-0.3291 |
1.3649 |
0.4452 |
|
-0.8720 |
-1.1004 |
0.4452 |
| C3 |
-1.0174 |
-0.9675 |
0.4452 |
|
1.3889 |
-0.2050 |
0.4452 |
| C4 |
1.3466 |
-0.3974 |
0.4452 |
|
-0.5169 |
1.3053 |
0.4452 |
| C5 |
0.3062 |
2.4389 |
-0.4380 |
|
-2.1094 |
-1.2620 |
-0.4380 |
| C6 |
-2.2653 |
-0.9542 |
-0.4380 |
|
2.1476 |
-1.1958 |
-0.4380 |
| C7 |
1.9590 |
-1.4847 |
-0.4380 |
|
-0.0382 |
2.4577 |
-0.4380 |
| H8 |
-1.4227 |
1.4800 |
0.3966 |
|
-0.2886 |
-2.0326 |
0.3966 |
| H9 |
-0.0512 |
1.5332 |
1.5120 |
|
-1.1758 |
-0.9853 |
1.5120 |
| H10 |
-0.5703 |
-1.9721 |
0.3966 |
|
1.9046 |
0.7663 |
0.3966 |
| H11 |
-1.3022 |
-0.8110 |
1.5120 |
|
1.4412 |
-0.5256 |
1.5120 |
| H12 |
1.9931 |
0.4921 |
0.3966 |
|
-1.6159 |
1.2662 |
0.3966 |
| H13 |
1.3534 |
-0.7222 |
1.5120 |
|
-0.2654 |
1.5109 |
1.5120 |
| H14 |
1.4074 |
2.4053 |
-0.4086 |
|
-2.7616 |
-0.3741 |
-0.4086 |
| H15 |
-0.0051 |
2.3072 |
-1.4864 |
|
-1.8138 |
-1.4260 |
-1.4864 |
| H16 |
0.0000 |
3.4438 |
-0.1034 |
|
-2.7120 |
-2.1225 |
-0.1034 |
| H17 |
-2.7868 |
0.0162 |
-0.4086 |
|
1.7048 |
-2.2045 |
-0.4086 |
| H18 |
-1.9956 |
-1.1580 |
-1.4864 |
|
2.1418 |
-0.8578 |
-1.4864 |
| H19 |
-2.9824 |
-1.7219 |
-0.1034 |
|
3.1941 |
-1.2874 |
-0.1034 |
| H20 |
1.3794 |
-2.4215 |
-0.4086 |
|
1.0568 |
2.5787 |
-0.4086 |
| H21 |
2.0006 |
-1.1492 |
-1.4864 |
|
-0.3280 |
2.2838 |
-1.4864 |
| H22 |
2.9824 |
-1.7219 |
-0.1034 |
|
-0.4821 |
3.4099 |
-0.1034 |
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 |
|
1.4669 |
1.4669 |
1.4669 |
2.5003 |
2.5003 |
2.5003 |
2.0872 |
2.1400 |
2.0872 |
2.1400 |
2.0872 |
2.1400 |
2.8196 |
2.7555 |
3.4460 |
2.8196 |
2.7555 |
3.4460 |
2.8196 |
2.7555 |
3.4460 |
| C2 |
1.4669 |
| 2.4318 |
2.4318 |
1.5288 |
3.1475 |
3.7597 |
1.1007 |
1.1153 |
3.3461 |
2.6114 |
2.4813 |
2.8853 |
2.1970 |
2.1735 |
2.1751 |
2.9305 |
3.5879 |
4.1072 |
4.2408 |
3.9344 |
4.5602 |
| C3 |
1.4669 |
2.4318 |
| 2.4318 |
3.7597 |
1.5288 |
3.1475 |
2.4813 |
2.8853 |
1.1008 |
1.1153 |
3.3461 |
2.6114 |
4.2408 |
3.9344 |
4.5602 |
2.1970 |
2.1735 |
2.1751 |
2.9305 |
3.5879 |
4.1072 |
| C4 |
1.4669 |
2.4318 |
2.4318 |
| 3.1475 |
3.7597 |
1.5288 |
3.3461 |
2.6114 |
2.4813 |
2.8853 |
1.1008 |
1.1153 |
2.9305 |
3.5879 |
4.1072 |
4.2408 |
3.9344 |
4.5602 |
2.1970 |
2.1735 |
2.1751 |
| C5 |
2.5003 |
1.5288 |
3.7597 |
3.1475 |
| 4.2574 |
4.2574 |
2.1460 |
2.1796 |
4.5741 |
4.1172 |
2.7077 |
3.8590 |
1.1020 |
1.1015 |
1.1025 |
3.9290 |
4.3972 |
5.3141 |
4.9775 |
4.1042 |
4.9584 |
| C6 |
2.5003 |
3.1475 |
1.5288 |
3.7597 |
4.2574 |
| 4.2574 |
2.7077 |
3.8590 |
2.1460 |
2.1796 |
4.5741 |
4.1172 |
4.9775 |
4.1042 |
4.9584 |
1.1020 |
1.1015 |
1.1025 |
3.9290 |
4.3972 |
5.3141 |
| C7 |
2.5003 |
3.7597 |
3.1475 |
1.5288 |
4.2574 |
4.2574 |
| 4.5741 |
4.1172 |
2.7077 |
3.8590 |
2.1460 |
2.1796 |
3.9290 |
4.3972 |
5.3141 |
4.9775 |
4.1042 |
4.9584 |
1.1020 |
1.1015 |
1.1025 |
| H8 |
2.0872 |
1.1007 |
2.4813 |
3.3461 |
2.1460 |
2.7077 |
4.5741 |
| 1.7686 |
3.5558 |
2.5509 |
3.5558 |
3.7150 |
3.0845 |
2.4980 |
2.4760 |
2.1568 |
3.2913 |
3.5965 |
4.8705 |
4.7094 |
5.4688 |
| H9 |
2.1400 |
1.1153 |
2.8853 |
2.6114 |
2.1796 |
3.8590 |
4.1172 |
1.7686 |
| 3.7150 |
2.6571 |
2.5509 |
2.6571 |
2.5645 |
3.0971 |
2.5025 |
3.6706 |
4.4736 |
4.6687 |
4.6233 |
4.5162 |
4.7337 |
| H10 |
2.0872 |
3.3461 |
1.1008 |
2.4813 |
4.5741 |
2.1460 |
2.7077 |
3.5558 |
3.7150 |
| 1.7686 |
3.5558 |
2.5509 |
4.8705 |
4.7094 |
5.4688 |
3.0845 |
2.4980 |
2.4760 |
2.1568 |
3.2913 |
3.5965 |
| H11 |
2.1400 |
2.6114 |
1.1153 |
2.8853 |
4.1172 |
2.1796 |
3.8590 |
2.5509 |
2.6571 |
1.7686 |
| 3.7150 |
2.6571 |
4.6233 |
4.5162 |
4.7337 |
2.5645 |
3.0971 |
2.5025 |
3.6706 |
4.4736 |
4.6687 |
| H12 |
2.0872 |
2.4813 |
3.3461 |
1.1008 |
2.7077 |
4.5741 |
2.1460 |
3.5558 |
2.5509 |
3.5558 |
3.7150 |
| 1.7686 |
2.1568 |
3.2913 |
3.5965 |
4.8705 |
4.7094 |
5.4688 |
3.0845 |
2.4980 |
2.4760 |
| H13 |
2.1400 |
2.8853 |
2.6114 |
1.1153 |
3.8590 |
4.1172 |
2.1796 |
3.7150 |
2.6571 |
2.5509 |
2.6571 |
1.7686 |
| 3.6706 |
4.4736 |
4.6687 |
4.6233 |
4.5162 |
4.7337 |
2.5645 |
3.0971 |
2.5025 |
| H14 |
2.8196 |
2.1970 |
4.2408 |
2.9305 |
1.1020 |
4.9775 |
3.9290 |
3.0845 |
2.5645 |
4.8705 |
4.6233 |
2.1568 |
3.6706 |
| 1.7794 |
1.7755 |
4.8269 |
5.0437 |
6.0330 |
4.8269 |
3.7615 |
4.4281 |
| H15 |
2.7555 |
2.1735 |
3.9344 |
3.5879 |
1.1015 |
4.1042 |
4.3972 |
2.4980 |
3.0971 |
4.7094 |
4.5162 |
3.2913 |
4.4736 |
1.7794 |
| 1.7901 |
3.7615 |
3.9962 |
5.1972 |
5.0437 |
3.9962 |
5.2030 |
| H16 |
3.4460 |
2.1751 |
4.5602 |
4.1072 |
1.1025 |
4.9584 |
5.3141 |
2.4760 |
2.5025 |
5.4688 |
4.7337 |
3.5965 |
4.6687 |
1.7755 |
1.7901 |
| 4.4281 |
5.2030 |
5.9648 |
6.0330 |
5.1972 |
5.9648 |
| H17 |
2.8196 |
2.9305 |
2.1970 |
4.2408 |
3.9290 |
1.1020 |
4.9775 |
2.1568 |
3.6706 |
3.0845 |
2.5645 |
4.8705 |
4.6233 |
4.8269 |
3.7615 |
4.4281 |
| 1.7794 |
1.7755 |
4.8269 |
5.0437 |
6.0330 |
| H18 |
2.7555 |
3.5879 |
2.1735 |
3.9344 |
4.3972 |
1.1015 |
4.1042 |
3.2913 |
4.4736 |
2.4980 |
3.0971 |
4.7094 |
4.5162 |
5.0437 |
3.9962 |
5.2030 |
1.7794 |
| 1.7901 |
3.7615 |
3.9962 |
5.1972 |
| H19 |
3.4460 |
4.1072 |
2.1751 |
4.5602 |
5.3141 |
1.1025 |
4.9584 |
3.5965 |
4.6687 |
2.4760 |
2.5025 |
5.4688 |
4.7337 |
6.0330 |
5.1972 |
5.9648 |
1.7755 |
1.7901 |
| 4.4281 |
5.2030 |
5.9648 |
| H20 |
2.8196 |
4.2408 |
2.9305 |
2.1970 |
4.9775 |
3.9290 |
1.1020 |
4.8705 |
4.6233 |
2.1568 |
3.6706 |
3.0845 |
2.5645 |
4.8269 |
5.0437 |
6.0330 |
4.8269 |
3.7615 |
4.4281 |
| 1.7794 |
1.7755 |
| H21 |
2.7555 |
3.9344 |
3.5879 |
2.1735 |
4.1042 |
4.3972 |
1.1015 |
4.7094 |
4.5162 |
3.2913 |
4.4736 |
2.4980 |
3.0971 |
3.7615 |
3.9962 |
5.1972 |
5.0437 |
3.9962 |
5.2030 |
1.7794 |
| 1.7901 |
| H22 |
3.4460 |
4.5602 |
4.1072 |
2.1751 |
4.9584 |
5.3141 |
1.1025 |
5.4688 |
4.7337 |
3.5965 |
4.6687 |
2.4760 |
2.5025 |
4.4281 |
5.2030 |
5.9648 |
6.0330 |
5.1972 |
5.9648 |
1.7755 |
1.7901 |
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Maximum atom distance is 6.0330Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
113.141 |
|
N1 |
C3 |
C6 |
113.141 |
|
N1 |
C4 |
C7 |
113.141 |
|
C2 |
N1 |
C3 |
111.963 |
|
C2 |
N1 |
C4 |
111.963 |
|
C3 |
N1 |
C4 |
111.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.905 |
|
N1 |
C2 |
H9 |
111.210 |
|
N1 |
C3 |
H10 |
107.905 |
|
N1 |
C3 |
H11 |
111.210 |
|
N1 |
C4 |
H12 |
107.905 |
|
N1 |
C4 |
H13 |
111.210 |
|
C2 |
C5 |
H14 |
112.238 |
|
C2 |
C5 |
H15 |
110.389 |
|
C2 |
C5 |
H16 |
110.462 |
|
C3 |
C6 |
H17 |
112.238 |
|
C3 |
C6 |
H18 |
110.389 |
|
C3 |
C6 |
H19 |
110.462 |
|
C4 |
C7 |
H20 |
112.238 |
|
C4 |
C7 |
H21 |
110.389 |
|
C4 |
C7 |
H22 |
110.462 |
|
C5 |
C2 |
H8 |
108.298 |
|
C5 |
C2 |
H9 |
110.062 |
|
C6 |
C3 |
H10 |
108.298 |
|
C6 |
C3 |
H11 |
110.062 |
|
C7 |
C4 |
H12 |
108.298 |
|
C7 |
C4 |
H13 |
110.062 |
|
H8 |
C2 |
H9 |
105.899 |
|
H10 |
C3 |
H11 |
105.899 |
|
H12 |
C4 |
H13 |
105.899 |
|
H14 |
C5 |
H15 |
107.707 |
|
H14 |
C5 |
H16 |
107.289 |
|
H15 |
C5 |
H16 |
108.618 |
|
H17 |
C6 |
H18 |
107.707 |
|
H17 |
C6 |
H19 |
107.289 |
|
H18 |
C6 |
H19 |
108.619 |
|
H20 |
C7 |
H21 |
107.707 |
|
H20 |
C7 |
H22 |
107.289 |
|
H21 |
C7 |
H22 |
108.618 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.