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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 C4H12N2 (1,2-Butanediamine)
1A C1
1910171554
InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3 INChIKey=ULEAQRIQMIQDPJ-UHFFFAOYSA-N
MP2/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.9750 |
-0.6058 |
-0.6482 |
|
-1.9733 |
0.5910 |
-0.6668 |
| H2 |
1.8489 |
0.1542 |
-1.3132 |
|
-1.8376 |
-0.1717 |
-1.3268 |
| H3 |
2.9264 |
-0.9623 |
-0.6343 |
|
-2.9268 |
0.9422 |
-0.6622 |
| C4 |
-2.4420 |
-0.3397 |
-0.0926 |
|
2.4406 |
0.3532 |
-0.0754 |
| H5 |
-3.0685 |
-1.1489 |
-0.4932 |
|
3.0657 |
1.1638 |
-0.4754 |
| H6 |
-2.7757 |
-0.1272 |
0.9343 |
|
2.7676 |
0.1481 |
0.9552 |
| H7 |
-2.6351 |
0.5539 |
-0.7046 |
|
2.6436 |
-0.5425 |
-0.6811 |
| N8 |
0.0490 |
1.5233 |
-0.3023 |
|
-0.0380 |
-1.5251 |
-0.2945 |
| H9 |
0.5016 |
2.3071 |
0.1660 |
|
-0.4898 |
-2.3090 |
0.1744 |
| H10 |
-0.8503 |
1.8021 |
-0.6862 |
|
0.8659 |
-1.8008 |
-0.6699 |
| C11 |
-0.9493 |
-0.7478 |
-0.1142 |
|
0.9459 |
0.7527 |
-0.1108 |
| H12 |
-0.8280 |
-1.6950 |
0.4354 |
|
0.8149 |
1.7020 |
0.4328 |
| H13 |
-0.6084 |
-0.9318 |
-1.1411 |
|
0.6120 |
0.9292 |
-1.1413 |
| C14 |
1.4372 |
-0.2452 |
0.6769 |
|
-1.4438 |
0.2405 |
0.6643 |
| H15 |
2.0339 |
0.5243 |
1.2132 |
|
-2.0403 |
-0.5295 |
1.2001 |
| H16 |
1.4210 |
-1.1415 |
1.3153 |
|
-1.4377 |
1.1403 |
1.2981 |
| C17 |
-0.0045 |
0.2905 |
0.5310 |
|
0.0020 |
-0.2876 |
0.5326 |
| H18 |
-0.3821 |
0.4959 |
1.5560 |
|
0.3727 |
-0.4855 |
1.5616 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
N8 |
H9 |
H10 |
C11 |
H12 |
H13 |
C14 |
H15 |
H16 |
C17 |
H18 |
| N1 |
|
1.0177 |
1.0161 |
4.4597 |
5.0750 |
5.0302 |
4.7540 |
2.8917 |
3.3643 |
3.7124 |
2.9761 |
3.1964 |
2.6501 |
1.4749 |
2.1784 |
2.1093 |
2.4723 |
3.4100 |
| H2 |
1.0177 |
| 1.6937 |
4.4883 |
5.1528 |
5.1495 |
4.5427 |
2.4771 |
2.9390 |
3.2240 |
3.1751 |
3.6936 |
2.6921 |
2.0711 |
2.5601 |
2.9616 |
2.6182 |
3.6505 |
| H3 |
1.0161 |
1.6937 |
| 5.4315 |
5.9995 |
5.9726 |
5.7649 |
3.8168 |
4.1484 |
4.6807 |
3.9164 |
3.9720 |
3.5711 |
2.1098 |
2.5337 |
2.4697 |
3.3938 |
4.2273 |
| C4 |
4.4597 |
4.4883 |
5.4315 |
|
1.0990 |
1.1005 |
1.1001 |
3.1176 |
3.9670 |
2.7337 |
1.5476 |
2.1727 |
2.1936 |
3.9559 |
4.7419 |
4.1890 |
2.5937 |
2.7676 |
| H5 |
5.0750 |
5.1528 |
5.9995 |
1.0990 |
| 1.7796 |
1.7697 |
4.1105 |
5.0124 |
3.6967 |
2.1898 |
2.4861 |
2.5532 |
4.7420 |
5.6343 |
4.8401 |
3.5367 |
3.7579 |
| H6 |
5.0302 |
5.1495 |
5.9726 |
1.1005 |
1.7796 |
| 1.7804 |
3.4975 |
4.1542 |
3.1710 |
2.1955 |
2.5496 |
3.1067 |
4.2224 |
4.8616 |
4.3344 |
2.8313 |
2.5504 |
| H7 |
4.7540 |
4.5427 |
5.7649 |
1.1001 |
1.7697 |
1.7804 |
| 2.8821 |
3.6974 |
2.1780 |
2.2102 |
3.1021 |
2.5505 |
4.3739 |
5.0476 |
4.8380 |
2.9182 |
3.1922 |
| N8 |
2.8917 |
2.4771 |
3.8168 |
3.1176 |
4.1105 |
3.4975 |
2.8821 |
|
1.0190 |
1.0168 |
2.4880 |
3.4162 |
2.6765 |
2.4522 |
2.6897 |
3.4059 |
1.4890 |
2.1667 |
| H9 |
3.3643 |
2.9390 |
4.1484 |
3.9670 |
5.0124 |
4.1542 |
3.6974 |
1.0190 |
| 1.6760 |
3.3936 |
4.2257 |
3.6648 |
2.7659 |
2.5735 |
3.7495 |
2.1109 |
2.4481 |
| H10 |
3.7124 |
3.2240 |
4.6807 |
2.7337 |
3.6967 |
3.1710 |
2.1780 |
1.0168 |
1.6760 |
| 2.6152 |
3.6726 |
2.7820 |
3.3589 |
3.6823 |
4.2225 |
2.1171 |
2.6369 |
| C11 |
2.9761 |
3.1751 |
3.9164 |
1.5476 |
2.1898 |
2.1955 |
2.2102 |
2.4880 |
3.3936 |
2.6152 |
|
1.1018 |
1.0975 |
2.5640 |
3.5043 |
2.7959 |
1.5450 |
2.1584 |
| H12 |
3.1964 |
3.6936 |
3.9720 |
2.1727 |
2.4861 |
2.5496 |
3.1021 |
3.4162 |
4.2257 |
3.6726 |
1.1018 |
| 1.7652 |
2.7002 |
3.7041 |
2.4776 |
2.1516 |
2.5009 |
| H13 |
2.6501 |
2.6921 |
3.5711 |
2.1936 |
2.5532 |
3.1067 |
2.5505 |
2.6765 |
3.6648 |
2.7820 |
1.0975 |
1.7652 |
| 2.8215 |
3.8269 |
3.1932 |
2.1574 |
3.0601 |
| C14 |
1.4749 |
2.0711 |
2.1098 |
3.9559 |
4.7420 |
4.2224 |
4.3739 |
2.4522 |
2.7659 |
3.3589 |
2.5640 |
2.7002 |
2.8215 |
|
1.1117 |
1.1005 |
1.5449 |
2.1522 |
| H15 |
2.1784 |
2.5601 |
2.5337 |
4.7419 |
5.6343 |
4.8616 |
5.0476 |
2.6897 |
2.5735 |
3.6823 |
3.5043 |
3.7041 |
3.8269 |
1.1117 |
| 1.7778 |
2.1623 |
2.4404 |
| H16 |
2.1093 |
2.9616 |
2.4697 |
4.1890 |
4.8401 |
4.3344 |
4.8380 |
3.4059 |
3.7495 |
4.2225 |
2.7959 |
2.4776 |
3.1932 |
1.1005 |
1.7778 |
| 2.1675 |
2.4475 |
| C17 |
2.4723 |
2.6182 |
3.3938 |
2.5937 |
3.5367 |
2.8313 |
2.9182 |
1.4890 |
2.1109 |
2.1171 |
1.5450 |
2.1516 |
2.1574 |
1.5449 |
2.1623 |
2.1675 |
|
1.1115 |
| H18 |
3.4100 |
3.6505 |
4.2273 |
2.7676 |
3.7579 |
2.5504 |
3.1922 |
2.1667 |
2.4481 |
2.6369 |
2.1584 |
2.5009 |
3.0601 |
2.1522 |
2.4404 |
2.4475 |
1.1115 |
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Maximum atom distance is 5.9995Å
between atoms H3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
C17 |
109.891 |
|
C4 |
C11 |
C17 |
113.999 |
|
N8 |
C17 |
C11 |
110.165 |
|
N8 |
C17 |
C14 |
107.839 |
|
C11 |
C17 |
C14 |
112.153 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C14 |
H15 |
114.013 |
|
N1 |
C14 |
H16 |
109.114 |
|
H2 |
N1 |
H3 |
112.770 |
|
H2 |
N1 |
C14 |
111.058 |
|
H3 |
N1 |
C14 |
114.512 |
|
C4 |
C11 |
H12 |
109.028 |
|
C4 |
C11 |
H13 |
110.909 |
|
H5 |
C4 |
H6 |
108.019 |
|
H5 |
C4 |
H7 |
107.171 |
|
H5 |
C4 |
C11 |
110.522 |
|
H6 |
C4 |
H7 |
108.002 |
|
H6 |
C4 |
C11 |
110.883 |
|
H7 |
C4 |
C11 |
112.073 |
|
N8 |
C17 |
H18 |
112.042 |
|
H9 |
N8 |
H10 |
110.822 |
|
H9 |
N8 |
C17 |
113.307 |
|
H10 |
N8 |
C17 |
113.984 |
|
C11 |
C17 |
H18 |
107.557 |
|
H12 |
C11 |
H13 |
106.766 |
|
H12 |
C11 |
C17 |
107.576 |
|
H13 |
C11 |
C17 |
108.267 |
|
C14 |
C17 |
H18 |
107.096 |
|
H15 |
C14 |
H16 |
106.961 |
|
H15 |
C14 |
C17 |
107.849 |
|
H16 |
C14 |
C17 |
108.872 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.