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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/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 |
0.0186 |
|
0.0000 |
-0.0000 |
0.0186 |
| C2 |
-0.3350 |
1.3638 |
0.4400 |
|
0.4816 |
-1.3192 |
0.4400 |
| C3 |
-1.0136 |
-0.9720 |
0.4400 |
|
-1.3832 |
0.2425 |
0.4400 |
| C4 |
1.3486 |
-0.3917 |
0.4400 |
|
0.9016 |
1.0767 |
0.4400 |
| C5 |
0.3018 |
2.4416 |
-0.4332 |
|
1.6110 |
-1.8594 |
-0.4332 |
| C6 |
-2.2654 |
-0.9595 |
-0.4332 |
|
-2.4158 |
-0.4655 |
-0.4332 |
| C7 |
1.9636 |
-1.4822 |
-0.4332 |
|
0.8048 |
2.3248 |
-0.4332 |
| H8 |
-1.4186 |
1.4758 |
0.3840 |
|
-0.3557 |
-2.0159 |
0.3840 |
| H9 |
-0.0643 |
1.5273 |
1.4989 |
|
0.7976 |
-1.3041 |
1.4989 |
| H10 |
-0.5688 |
-1.9664 |
0.3840 |
|
-1.5680 |
1.3160 |
0.3840 |
| H11 |
-1.2905 |
-0.8193 |
1.4989 |
|
-1.5281 |
-0.0387 |
1.4989 |
| H12 |
1.9874 |
0.4906 |
0.3840 |
|
1.9237 |
0.6999 |
0.3840 |
| H13 |
1.3548 |
-0.7080 |
1.4989 |
|
0.7306 |
1.3427 |
1.4989 |
| H14 |
1.3924 |
2.4045 |
-0.4065 |
|
2.4960 |
-1.2209 |
-0.4065 |
| H15 |
-0.0124 |
2.3235 |
-1.4716 |
|
1.2843 |
-1.9364 |
-1.4716 |
| H16 |
0.0000 |
3.4341 |
-0.0892 |
|
1.9133 |
-2.8517 |
-0.0892 |
| H17 |
-2.7786 |
0.0036 |
-0.4065 |
|
-2.3053 |
-1.5511 |
-0.4065 |
| H18 |
-2.0060 |
-1.1725 |
-1.4716 |
|
-2.3191 |
-0.1440 |
-1.4716 |
| H19 |
-2.9740 |
-1.7170 |
-0.0892 |
|
-3.4263 |
-0.2312 |
-0.0892 |
| H20 |
1.3862 |
-2.4081 |
-0.4065 |
|
-0.1907 |
2.7720 |
-0.4065 |
| H21 |
2.0184 |
-1.1510 |
-1.4716 |
|
1.0348 |
2.0804 |
-1.4716 |
| H22 |
2.9740 |
-1.7170 |
-0.0892 |
|
1.5129 |
3.0828 |
-0.0892 |
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 |
|
1.4662 |
1.4662 |
1.4662 |
2.5013 |
2.5013 |
2.5013 |
2.0794 |
2.1279 |
2.0794 |
2.1279 |
2.0794 |
2.1279 |
2.8109 |
2.7603 |
3.4357 |
2.8109 |
2.7603 |
3.4357 |
2.8109 |
2.7603 |
3.4357 |
| C2 |
1.4662 |
| 2.4324 |
2.4324 |
1.5264 |
3.1442 |
3.7611 |
1.0907 |
1.1052 |
3.3389 |
2.6077 |
2.4818 |
2.8756 |
2.1872 |
2.1632 |
2.1629 |
2.9219 |
3.5887 |
4.0909 |
4.2316 |
3.9392 |
4.5520 |
| C3 |
1.4662 |
2.4324 |
| 2.4324 |
3.7611 |
1.5264 |
3.1442 |
2.4818 |
2.8756 |
1.0907 |
1.1052 |
3.3389 |
2.6077 |
4.2316 |
3.9392 |
4.5520 |
2.1872 |
2.1632 |
2.1629 |
2.9219 |
3.5887 |
4.0909 |
| C4 |
1.4662 |
2.4324 |
2.4324 |
| 3.1442 |
3.7611 |
1.5264 |
3.3389 |
2.6077 |
2.4818 |
2.8756 |
1.0907 |
1.1052 |
2.9219 |
3.5887 |
4.0909 |
4.2316 |
3.9392 |
4.5520 |
2.1872 |
2.1632 |
2.1629 |
| C5 |
2.5013 |
1.5264 |
3.7611 |
3.1442 |
| 4.2612 |
4.2612 |
2.1354 |
2.1687 |
4.5669 |
4.1112 |
2.7047 |
3.8421 |
1.0916 |
1.0913 |
1.0929 |
3.9285 |
4.4120 |
5.3050 |
4.9696 |
4.1148 |
4.9551 |
| C6 |
2.5013 |
3.1442 |
1.5264 |
3.7611 |
4.2612 |
| 4.2612 |
2.7047 |
3.8421 |
2.1354 |
2.1687 |
4.5669 |
4.1112 |
4.9696 |
4.1148 |
4.9551 |
1.0916 |
1.0913 |
1.0929 |
3.9285 |
4.4120 |
5.3050 |
| C7 |
2.5013 |
3.7611 |
3.1442 |
1.5264 |
4.2612 |
4.2612 |
| 4.5669 |
4.1112 |
2.7047 |
3.8421 |
2.1354 |
2.1687 |
3.9285 |
4.4120 |
5.3050 |
4.9696 |
4.1148 |
4.9551 |
1.0916 |
1.0913 |
1.0929 |
| H8 |
2.0794 |
1.0907 |
2.4818 |
3.3389 |
2.1354 |
2.7047 |
4.5669 |
| 1.7550 |
3.5456 |
2.5548 |
3.5456 |
3.7018 |
3.0641 |
2.4776 |
2.4639 |
2.1545 |
3.2866 |
3.5829 |
4.8556 |
4.7070 |
5.4509 |
| H9 |
2.1279 |
1.1052 |
2.8756 |
2.6077 |
2.1687 |
3.8421 |
4.1112 |
1.7550 |
| 3.7018 |
2.6477 |
2.5548 |
2.6477 |
2.5539 |
3.0758 |
2.4823 |
3.6496 |
4.4590 |
4.6383 |
4.6067 |
4.5094 |
4.7200 |
| H10 |
2.0794 |
3.3389 |
1.0907 |
2.4818 |
4.5669 |
2.1354 |
2.7047 |
3.5456 |
3.7018 |
| 1.7550 |
3.5456 |
2.5548 |
4.8556 |
4.7070 |
5.4509 |
3.0641 |
2.4776 |
2.4639 |
2.1545 |
3.2866 |
3.5829 |
| H11 |
2.1279 |
2.6077 |
1.1052 |
2.8756 |
4.1112 |
2.1687 |
3.8421 |
2.5548 |
2.6477 |
1.7550 |
| 3.7018 |
2.6477 |
4.6067 |
4.5094 |
4.7200 |
2.5539 |
3.0758 |
2.4823 |
3.6496 |
4.4590 |
4.6383 |
| H12 |
2.0794 |
2.4818 |
3.3389 |
1.0907 |
2.7047 |
4.5669 |
2.1354 |
3.5456 |
2.5548 |
3.5456 |
3.7018 |
| 1.7550 |
2.1545 |
3.2866 |
3.5829 |
4.8556 |
4.7070 |
5.4509 |
3.0641 |
2.4776 |
2.4639 |
| H13 |
2.1279 |
2.8756 |
2.6077 |
1.1052 |
3.8421 |
4.1112 |
2.1687 |
3.7018 |
2.6477 |
2.5548 |
2.6477 |
1.7550 |
| 3.6496 |
4.4590 |
4.6383 |
4.6067 |
4.5094 |
4.7200 |
2.5539 |
3.0758 |
2.4823 |
| H14 |
2.8109 |
2.1872 |
4.2316 |
2.9219 |
1.0916 |
4.9696 |
3.9285 |
3.0641 |
2.5539 |
4.8556 |
4.6067 |
2.1545 |
3.6496 |
| 1.7648 |
1.7605 |
4.8127 |
5.0477 |
6.0128 |
4.8127 |
3.7640 |
4.4260 |
| H15 |
2.7603 |
2.1632 |
3.9392 |
3.5887 |
1.0913 |
4.1148 |
4.4120 |
2.4776 |
3.0758 |
4.7070 |
4.5094 |
3.2866 |
4.4590 |
1.7648 |
| 1.7733 |
3.7640 |
4.0245 |
5.1969 |
5.0477 |
4.0245 |
5.2111 |
| H16 |
3.4357 |
2.1629 |
4.5520 |
4.0909 |
1.0929 |
4.9551 |
5.3050 |
2.4639 |
2.4823 |
5.4509 |
4.7200 |
3.5829 |
4.6383 |
1.7605 |
1.7733 |
| 4.4260 |
5.2111 |
5.9480 |
6.0128 |
5.1969 |
5.9480 |
| H17 |
2.8109 |
2.9219 |
2.1872 |
4.2316 |
3.9285 |
1.0916 |
4.9696 |
2.1545 |
3.6496 |
3.0641 |
2.5539 |
4.8556 |
4.6067 |
4.8127 |
3.7640 |
4.4260 |
| 1.7648 |
1.7605 |
4.8127 |
5.0477 |
6.0128 |
| H18 |
2.7603 |
3.5887 |
2.1632 |
3.9392 |
4.4120 |
1.0913 |
4.1148 |
3.2866 |
4.4590 |
2.4776 |
3.0758 |
4.7070 |
4.5094 |
5.0477 |
4.0245 |
5.2111 |
1.7648 |
| 1.7733 |
3.7640 |
4.0245 |
5.1969 |
| H19 |
3.4357 |
4.0909 |
2.1629 |
4.5520 |
5.3050 |
1.0929 |
4.9551 |
3.5829 |
4.6383 |
2.4639 |
2.4823 |
5.4509 |
4.7200 |
6.0128 |
5.1969 |
5.9480 |
1.7605 |
1.7733 |
| 4.4260 |
5.2111 |
5.9480 |
| H20 |
2.8109 |
4.2316 |
2.9219 |
2.1872 |
4.9696 |
3.9285 |
1.0916 |
4.8556 |
4.6067 |
2.1545 |
3.6496 |
3.0641 |
2.5539 |
4.8127 |
5.0477 |
6.0128 |
4.8127 |
3.7640 |
4.4260 |
| 1.7648 |
1.7605 |
| H21 |
2.7603 |
3.9392 |
3.5887 |
2.1632 |
4.1148 |
4.4120 |
1.0913 |
4.7070 |
4.5094 |
3.2866 |
4.4590 |
2.4776 |
3.0758 |
3.7640 |
4.0245 |
5.1969 |
5.0477 |
4.0245 |
5.2111 |
1.7648 |
| 1.7733 |
| H22 |
3.4357 |
4.5520 |
4.0909 |
2.1629 |
4.9551 |
5.3050 |
1.0929 |
5.4509 |
4.7200 |
3.5829 |
4.6383 |
2.4639 |
2.4823 |
4.4260 |
5.2111 |
5.9480 |
6.0128 |
5.1969 |
5.9480 |
1.7605 |
1.7733 |
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Maximum atom distance is 6.0128Å
between atoms H14 and H19.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
113.395 |
|
N1 |
C3 |
C6 |
113.395 |
|
N1 |
C4 |
C7 |
113.395 |
|
C2 |
N1 |
C3 |
112.092 |
|
C2 |
N1 |
C4 |
112.092 |
|
C3 |
N1 |
C4 |
112.092 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.925 |
|
N1 |
C2 |
H9 |
110.917 |
|
N1 |
C3 |
H10 |
107.925 |
|
N1 |
C3 |
H11 |
110.917 |
|
N1 |
C4 |
H12 |
107.925 |
|
N1 |
C4 |
H13 |
110.917 |
|
C2 |
C5 |
H14 |
112.263 |
|
C2 |
C5 |
H15 |
110.353 |
|
C2 |
C5 |
H16 |
110.240 |
|
C3 |
C6 |
H17 |
112.263 |
|
C3 |
C6 |
H18 |
110.353 |
|
C3 |
C6 |
H19 |
110.240 |
|
C4 |
C7 |
H20 |
112.263 |
|
C4 |
C7 |
H21 |
110.353 |
|
C4 |
C7 |
H22 |
110.240 |
|
C5 |
C2 |
H8 |
108.212 |
|
C5 |
C2 |
H9 |
109.967 |
|
C6 |
C3 |
H10 |
108.212 |
|
C6 |
C3 |
H11 |
109.967 |
|
C7 |
C4 |
H12 |
108.212 |
|
C7 |
C4 |
H13 |
109.967 |
|
H8 |
C2 |
H9 |
106.106 |
|
H10 |
C3 |
H11 |
106.106 |
|
H12 |
C4 |
H13 |
106.106 |
|
H14 |
C5 |
H15 |
107.896 |
|
H14 |
C5 |
H16 |
107.400 |
|
H15 |
C5 |
H16 |
108.560 |
|
H17 |
C6 |
H18 |
107.896 |
|
H17 |
C6 |
H19 |
107.400 |
|
H18 |
C6 |
H19 |
108.560 |
|
H20 |
C7 |
H21 |
107.896 |
|
H20 |
C7 |
H22 |
107.400 |
|
H21 |
C7 |
H22 |
108.560 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.