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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
HF/CEP-31G
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.1029 |
|
0.0000 |
0.0000 |
0.1029 |
| C2 |
-0.3285 |
1.3913 |
0.4791 |
|
-1.3775 |
-0.3822 |
0.4791 |
| C3 |
-1.0406 |
-0.9802 |
0.4791 |
|
1.0198 |
-1.0019 |
0.4791 |
| C4 |
1.3692 |
-0.4111 |
0.4791 |
|
0.3577 |
1.3841 |
0.4791 |
| C5 |
0.2856 |
2.4277 |
-0.4840 |
|
-2.4369 |
0.1913 |
-0.4840 |
| C6 |
-2.2452 |
-0.9665 |
-0.4840 |
|
1.0528 |
-2.2061 |
-0.4840 |
| C7 |
1.9596 |
-1.4612 |
-0.4840 |
|
1.3841 |
2.0148 |
-0.4840 |
| H8 |
-1.4093 |
1.5046 |
0.4603 |
|
-1.4488 |
-1.4666 |
0.4603 |
| H9 |
-0.0111 |
1.6043 |
1.5096 |
|
-1.6027 |
-0.0733 |
1.5096 |
| H10 |
-0.5983 |
-1.9728 |
0.4603 |
|
1.9945 |
-0.5214 |
0.4603 |
| H11 |
-1.3839 |
-0.8118 |
1.5096 |
|
0.8648 |
-1.3513 |
1.5096 |
| H12 |
2.0077 |
0.4682 |
0.4603 |
|
-0.5457 |
1.9880 |
0.4603 |
| H13 |
1.3950 |
-0.7926 |
1.5096 |
|
0.7379 |
1.4246 |
1.5096 |
| H14 |
1.3744 |
2.3800 |
-0.4949 |
|
-2.4315 |
1.2811 |
-0.4949 |
| H15 |
-0.0691 |
2.2465 |
-1.4980 |
|
-2.2421 |
-0.1561 |
-1.4980 |
| H16 |
0.0000 |
3.4396 |
-0.1876 |
|
-3.4370 |
-0.1334 |
-0.1876 |
| H17 |
-2.7483 |
0.0003 |
-0.4949 |
|
0.1063 |
-2.7463 |
-0.4949 |
| H18 |
-1.9109 |
-1.1831 |
-1.4980 |
|
1.2563 |
-1.8636 |
-1.4980 |
| H19 |
-2.9788 |
-1.7198 |
-0.1876 |
|
1.8340 |
-2.9099 |
-0.1876 |
| H20 |
1.3739 |
-2.3803 |
-0.4949 |
|
2.3252 |
1.4652 |
-0.4949 |
| H21 |
1.9800 |
-1.0634 |
-1.4980 |
|
0.9858 |
2.0198 |
-1.4980 |
| H22 |
2.9788 |
-1.7198 |
-0.1876 |
|
1.6030 |
3.0433 |
-0.1876 |
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 |
|
1.4782 |
1.4782 |
1.4782 |
2.5139 |
2.5139 |
2.5139 |
2.0923 |
2.1337 |
2.0923 |
2.1337 |
2.0923 |
2.1337 |
2.8126 |
2.7594 |
3.4519 |
2.8126 |
2.7594 |
3.4519 |
2.8126 |
2.7594 |
3.4519 |
| C2 |
1.4782 |
| 2.4761 |
2.4761 |
1.5423 |
3.1876 |
3.7815 |
1.0869 |
1.0991 |
3.3750 |
2.6513 |
2.5120 |
2.9668 |
2.1969 |
2.1697 |
2.1790 |
2.9562 |
3.6111 |
4.1410 |
4.2511 |
3.9069 |
4.5894 |
| C3 |
1.4782 |
2.4761 |
| 2.4761 |
3.7815 |
1.5423 |
3.1876 |
2.5120 |
2.9668 |
1.0869 |
1.0991 |
3.3750 |
2.6513 |
4.2511 |
3.9069 |
4.5894 |
2.1969 |
2.1697 |
2.1790 |
2.9562 |
3.6111 |
4.1410 |
| C4 |
1.4782 |
2.4761 |
2.4761 |
| 3.1876 |
3.7815 |
1.5423 |
3.3750 |
2.6513 |
2.5120 |
2.9668 |
1.0869 |
1.0991 |
2.9562 |
3.6111 |
4.1410 |
4.2511 |
3.9069 |
4.5894 |
2.1969 |
2.1697 |
2.1790 |
| C5 |
2.5139 |
1.5423 |
3.7815 |
3.1876 |
| 4.2339 |
4.2339 |
2.1487 |
2.1772 |
4.5867 |
4.1540 |
2.7743 |
3.9465 |
1.0899 |
1.0894 |
1.0925 |
3.8855 |
4.3463 |
5.2864 |
4.9296 |
4.0108 |
4.9541 |
| C6 |
2.5139 |
3.1876 |
1.5423 |
3.7815 |
4.2339 |
| 4.2339 |
2.7743 |
3.9465 |
2.1487 |
2.1772 |
4.5867 |
4.1540 |
4.9296 |
4.0108 |
4.9541 |
1.0899 |
1.0894 |
1.0925 |
3.8855 |
4.3463 |
5.2864 |
| C7 |
2.5139 |
3.7815 |
3.1876 |
1.5423 |
4.2339 |
4.2339 |
| 4.5867 |
4.1540 |
2.7743 |
3.9465 |
2.1487 |
2.1772 |
3.8855 |
4.3463 |
5.2864 |
4.9296 |
4.0108 |
4.9541 |
1.0899 |
1.0894 |
1.0925 |
| H8 |
2.0923 |
1.0869 |
2.5120 |
3.3750 |
2.1487 |
2.7743 |
4.5867 |
| 1.7510 |
3.5707 |
2.5431 |
3.5707 |
3.7739 |
3.0705 |
2.4863 |
2.4800 |
2.2290 |
3.3630 |
3.6441 |
4.8735 |
4.6816 |
5.4838 |
| H9 |
2.1337 |
1.0991 |
2.9668 |
2.6513 |
2.1772 |
3.9465 |
4.1540 |
1.7510 |
| 3.7739 |
2.7789 |
2.5431 |
2.7789 |
2.5572 |
3.0759 |
2.4998 |
3.7528 |
4.5193 |
4.7684 |
4.6705 |
4.4863 |
4.7823 |
| H10 |
2.0923 |
3.3750 |
1.0869 |
2.5120 |
4.5867 |
2.1487 |
2.7743 |
3.5707 |
3.7739 |
| 1.7510 |
3.5707 |
2.5431 |
4.8735 |
4.6816 |
5.4838 |
3.0705 |
2.4863 |
2.4800 |
2.2290 |
3.3630 |
3.6441 |
| H11 |
2.1337 |
2.6513 |
1.0991 |
2.9668 |
4.1540 |
2.1772 |
3.9465 |
2.5431 |
2.7789 |
1.7510 |
| 3.7739 |
2.7789 |
4.6705 |
4.4863 |
4.7823 |
2.5572 |
3.0759 |
2.4998 |
3.7528 |
4.5193 |
4.7684 |
| H12 |
2.0923 |
2.5120 |
3.3750 |
1.0869 |
2.7743 |
4.5867 |
2.1487 |
3.5707 |
2.5431 |
3.5707 |
3.7739 |
| 1.7510 |
2.2290 |
3.3630 |
3.6441 |
4.8735 |
4.6816 |
5.4838 |
3.0705 |
2.4863 |
2.4800 |
| H13 |
2.1337 |
2.9668 |
2.6513 |
1.0991 |
3.9465 |
4.1540 |
2.1772 |
3.7739 |
2.7789 |
2.5431 |
2.7789 |
1.7510 |
| 3.7528 |
4.5193 |
4.7684 |
4.6705 |
4.4863 |
4.7823 |
2.5572 |
3.0759 |
2.4998 |
| H14 |
2.8126 |
2.1969 |
4.2511 |
2.9562 |
1.0899 |
4.9296 |
3.8855 |
3.0705 |
2.5572 |
4.8735 |
4.6705 |
2.2290 |
3.7528 |
| 1.7628 |
1.7625 |
4.7603 |
4.9492 |
5.9878 |
4.7603 |
3.6373 |
4.4133 |
| H15 |
2.7594 |
2.1697 |
3.9069 |
3.6111 |
1.0894 |
4.0108 |
4.3463 |
2.4863 |
3.0759 |
4.6816 |
4.4863 |
3.3630 |
4.5193 |
1.7628 |
| 1.7735 |
3.6373 |
3.8928 |
5.0907 |
4.9492 |
3.8928 |
5.1709 |
| H16 |
3.4519 |
2.1790 |
4.5894 |
4.1410 |
1.0925 |
4.9541 |
5.2864 |
2.4800 |
2.4998 |
5.4838 |
4.7823 |
3.6441 |
4.7684 |
1.7625 |
1.7735 |
| 4.4133 |
5.1709 |
5.9576 |
5.9878 |
5.0907 |
5.9576 |
| H17 |
2.8126 |
2.9562 |
2.1969 |
4.2511 |
3.8855 |
1.0899 |
4.9296 |
2.2290 |
3.7528 |
3.0705 |
2.5572 |
4.8735 |
4.6705 |
4.7603 |
3.6373 |
4.4133 |
| 1.7628 |
1.7625 |
4.7603 |
4.9492 |
5.9878 |
| H18 |
2.7594 |
3.6111 |
2.1697 |
3.9069 |
4.3463 |
1.0894 |
4.0108 |
3.3630 |
4.5193 |
2.4863 |
3.0759 |
4.6816 |
4.4863 |
4.9492 |
3.8928 |
5.1709 |
1.7628 |
| 1.7735 |
3.6373 |
3.8928 |
5.0907 |
| H19 |
3.4519 |
4.1410 |
2.1790 |
4.5894 |
5.2864 |
1.0925 |
4.9541 |
3.6441 |
4.7684 |
2.4800 |
2.4998 |
5.4838 |
4.7823 |
5.9878 |
5.0907 |
5.9576 |
1.7625 |
1.7735 |
| 4.4133 |
5.1709 |
5.9576 |
| H20 |
2.8126 |
4.2511 |
2.9562 |
2.1969 |
4.9296 |
3.8855 |
1.0899 |
4.8735 |
4.6705 |
2.2290 |
3.7528 |
3.0705 |
2.5572 |
4.7603 |
4.9492 |
5.9878 |
4.7603 |
3.6373 |
4.4133 |
| 1.7628 |
1.7625 |
| H21 |
2.7594 |
3.9069 |
3.6111 |
2.1697 |
4.0108 |
4.3463 |
1.0894 |
4.6816 |
4.4863 |
3.3630 |
4.5193 |
2.4863 |
3.0759 |
3.6373 |
3.8928 |
5.0907 |
4.9492 |
3.8928 |
5.1709 |
1.7628 |
| 1.7735 |
| H22 |
3.4519 |
4.5894 |
4.1410 |
2.1790 |
4.9541 |
5.2864 |
1.0925 |
5.4838 |
4.7823 |
3.6441 |
4.7684 |
2.4800 |
2.4998 |
4.4133 |
5.1709 |
5.9576 |
5.9878 |
5.0907 |
5.9576 |
1.7625 |
1.7735 |
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Maximum atom distance is 5.9878Å
between atoms H17 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.647 |
|
N1 |
C3 |
C6 |
112.647 |
|
N1 |
C4 |
C7 |
112.647 |
|
C2 |
N1 |
C3 |
113.758 |
|
C2 |
N1 |
C4 |
113.758 |
|
C3 |
N1 |
C4 |
113.759 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.342 |
|
N1 |
C2 |
H9 |
110.904 |
|
N1 |
C3 |
H10 |
108.342 |
|
N1 |
C3 |
H11 |
110.904 |
|
N1 |
C4 |
H12 |
108.342 |
|
N1 |
C4 |
H13 |
110.904 |
|
C2 |
C5 |
H14 |
112.003 |
|
C2 |
C5 |
H15 |
109.863 |
|
C2 |
C5 |
H16 |
110.421 |
|
C3 |
C6 |
H17 |
112.003 |
|
C3 |
C6 |
H18 |
109.863 |
|
C3 |
C6 |
H19 |
110.421 |
|
C4 |
C7 |
H20 |
112.003 |
|
C4 |
C7 |
H21 |
109.863 |
|
C4 |
C7 |
H22 |
110.421 |
|
C5 |
C2 |
H8 |
108.370 |
|
C5 |
C2 |
H9 |
109.890 |
|
C6 |
C3 |
H10 |
108.370 |
|
C6 |
C3 |
H11 |
109.890 |
|
C7 |
C4 |
H12 |
108.370 |
|
C7 |
C4 |
H13 |
109.890 |
|
H8 |
C2 |
H9 |
106.452 |
|
H10 |
C3 |
H11 |
106.452 |
|
H12 |
C4 |
H13 |
106.452 |
|
H14 |
C5 |
H15 |
107.979 |
|
H14 |
C5 |
H16 |
107.724 |
|
H15 |
C5 |
H16 |
108.753 |
|
H17 |
C6 |
H18 |
107.979 |
|
H17 |
C6 |
H19 |
107.724 |
|
H18 |
C6 |
H19 |
108.753 |
|
H20 |
C7 |
H21 |
107.979 |
|
H20 |
C7 |
H22 |
107.724 |
|
H21 |
C7 |
H22 |
108.753 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.