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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 C6H12O (Oxepane)
1A C1
1910171554
InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2 INChIKey=UHHKSVZZTYJVEG-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7440 |
-1.2824 |
-0.4815 |
|
-0.9525 |
-1.1475 |
-0.4541 |
| C2 |
-1.7312 |
-0.2882 |
-0.0395 |
|
-1.7554 |
0.0039 |
-0.0204 |
| C3 |
-1.1431 |
1.0783 |
0.4121 |
|
-0.9429 |
1.2599 |
0.4037 |
| C4 |
0.1085 |
1.5496 |
-0.3859 |
|
0.3609 |
1.5039 |
-0.4123 |
| C5 |
1.4405 |
0.9315 |
0.1356 |
|
1.5769 |
0.6802 |
0.1082 |
| C6 |
1.6123 |
-0.5908 |
-0.1212 |
|
1.4899 |
-0.8531 |
-0.1248 |
| C7 |
0.4416 |
-1.4739 |
0.3683 |
|
0.1939 |
-1.5212 |
0.3890 |
| H8 |
-2.3711 |
-0.1566 |
-0.9202 |
|
-2.3740 |
0.2272 |
-0.8978 |
| H9 |
-2.3460 |
-0.7177 |
0.7709 |
|
-2.4242 |
-0.3049 |
0.8022 |
| H10 |
-1.9498 |
1.8223 |
0.3156 |
|
-1.6154 |
2.1264 |
0.3016 |
| H11 |
-0.8872 |
1.0473 |
1.4827 |
|
-0.6840 |
1.2025 |
1.4725 |
| H12 |
-0.0192 |
1.3212 |
-1.4549 |
|
0.1853 |
1.2841 |
-1.4763 |
| H13 |
0.1845 |
2.6444 |
-0.3019 |
|
0.6192 |
2.5718 |
-0.3470 |
| H14 |
2.2874 |
1.4593 |
-0.3300 |
|
2.4947 |
1.0523 |
-0.3730 |
| H15 |
1.5132 |
1.1287 |
1.2192 |
|
1.6934 |
0.8787 |
1.1878 |
| H16 |
1.7265 |
-0.7754 |
-1.1997 |
|
1.5599 |
-1.0703 |
-1.2010 |
| H17 |
2.5415 |
-0.9356 |
0.3624 |
|
2.3540 |
-1.3408 |
0.3567 |
| H18 |
0.1997 |
-1.2826 |
1.4281 |
|
-0.0011 |
-1.2765 |
1.4474 |
| H19 |
0.7016 |
-2.5347 |
0.2641 |
|
0.2724 |
-2.6120 |
0.3001 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| O1 |
|
1.4692 |
2.5556 |
2.9591 |
3.1708 |
2.4820 |
1.4712 |
2.0267 |
2.1105 |
3.4247 |
3.0506 |
2.8726 |
4.0391 |
4.0901 |
3.7150 |
2.6222 |
3.4099 |
2.1301 |
2.0528 |
| C2 |
1.4692 |
|
1.5547 |
2.6234 |
3.4026 |
3.3582 |
2.5086 |
1.0965 |
1.1042 |
2.1513 |
2.1939 |
2.7431 |
3.5127 |
4.3917 |
3.7575 |
3.6795 |
4.3401 |
2.6213 |
3.3253 |
| C3 |
2.5556 |
1.5547 |
|
1.5574 |
2.6025 |
3.2654 |
3.0045 |
2.1927 |
2.1912 |
1.1016 |
1.1012 |
2.1927 |
2.1737 |
3.5304 |
2.7767 |
3.7774 |
4.1994 |
2.9000 |
4.0594 |
| C4 |
2.9591 |
2.6234 |
1.5574 |
|
1.5582 |
2.6292 |
3.1339 |
3.0570 |
3.5360 |
2.1916 |
2.1760 |
1.1005 |
1.1007 |
2.1814 |
2.1741 |
2.9472 |
3.5575 |
3.3646 |
4.1780 |
| C5 |
3.1708 |
3.4026 |
2.6025 |
1.5582 |
|
1.5533 |
2.6149 |
4.1021 |
4.1786 |
3.5100 |
2.6918 |
2.1936 |
2.1686 |
1.1011 |
1.1038 |
2.1859 |
2.1794 |
2.8482 |
3.5463 |
| C6 |
2.4820 |
3.3582 |
3.2654 |
2.6292 |
1.5533 |
|
1.5460 |
4.0859 |
4.0596 |
4.3246 |
3.3916 |
2.8454 |
3.5409 |
2.1684 |
2.1825 |
1.1001 |
1.1028 |
2.2078 |
2.1809 |
| C7 |
1.4712 |
2.5086 |
3.0045 |
3.1339 |
2.6149 |
1.5460 |
| 3.3625 |
2.9162 |
4.0726 |
3.0600 |
3.3689 |
4.1804 |
3.5353 |
2.9404 |
2.1442 |
2.1679 |
1.1037 |
1.0971 |
| H8 |
2.0267 |
1.0965 |
2.1927 |
3.0570 |
4.1021 |
4.0859 |
3.3625 |
| 1.7820 |
2.3708 |
3.0701 |
2.8287 |
3.8418 |
4.9660 |
4.6171 |
4.1534 |
5.1367 |
3.6594 |
4.0619 |
| H9 |
2.1105 |
1.1042 |
2.1912 |
3.5360 |
4.1786 |
4.0596 |
2.9162 |
1.7820 |
| 2.6107 |
2.3979 |
3.8113 |
4.3426 |
5.2363 |
4.3016 |
4.5246 |
4.9094 |
2.6892 |
3.5841 |
| H10 |
3.4247 |
2.1513 |
1.1016 |
2.1916 |
3.5100 |
4.3246 |
4.0726 |
2.3708 |
2.6107 |
| 1.7584 |
2.6670 |
2.3691 |
4.3014 |
3.6456 |
4.7497 |
5.2707 |
3.9368 |
5.1006 |
| H11 |
3.0506 |
2.1939 |
1.1012 |
2.1760 |
2.6918 |
3.3916 |
3.0600 |
3.0701 |
2.3979 |
1.7584 |
| 3.0753 |
2.6237 |
3.6787 |
2.4162 |
4.1651 |
4.1161 |
2.5715 |
4.1036 |
| H12 |
2.8726 |
2.7431 |
2.1927 |
1.1005 |
2.1936 |
2.8454 |
3.3689 |
2.8287 |
3.8113 |
2.6670 |
3.0753 |
| 1.7669 |
2.5699 |
3.0881 |
2.7402 |
3.8669 |
3.8910 |
4.2828 |
| H13 |
4.0391 |
3.5127 |
2.1737 |
1.1007 |
2.1686 |
3.5409 |
4.1804 |
3.8418 |
4.3426 |
2.3691 |
2.6237 |
1.7669 |
| 2.4140 |
2.5252 |
3.8574 |
4.3374 |
4.2912 |
5.2355 |
| H14 |
4.0901 |
4.3917 |
3.5304 |
2.1814 |
1.1011 |
2.1684 |
3.5353 |
4.9660 |
5.2363 |
4.3014 |
3.6787 |
2.5699 |
2.4140 |
| 1.7631 |
2.4627 |
2.5059 |
3.8687 |
4.3381 |
| H15 |
3.7150 |
3.7575 |
2.7767 |
2.1741 |
1.1038 |
2.1825 |
2.9404 |
4.6171 |
4.3016 |
3.6456 |
2.4162 |
3.0881 |
2.5252 |
1.7631 |
| 3.0859 |
2.4603 |
2.7539 |
3.8719 |
| H16 |
2.6222 |
3.6795 |
3.7774 |
2.9472 |
2.1859 |
1.1001 |
2.1442 |
4.1534 |
4.5246 |
4.7497 |
4.1651 |
2.7402 |
3.8574 |
2.4627 |
3.0859 |
| 1.7692 |
3.0812 |
2.5076 |
| H17 |
3.4099 |
4.3401 |
4.1994 |
3.5575 |
2.1794 |
1.1028 |
2.1679 |
5.1367 |
4.9094 |
5.2707 |
4.1161 |
3.8669 |
4.3374 |
2.5059 |
2.4603 |
1.7692 |
| 2.5962 |
2.4397 |
| H18 |
2.1301 |
2.6213 |
2.9000 |
3.3646 |
2.8482 |
2.2078 |
1.1037 |
3.6594 |
2.6892 |
3.9368 |
2.5715 |
3.8910 |
4.2912 |
3.8687 |
2.7539 |
3.0812 |
2.5962 |
| 1.7817 |
| H19 |
2.0528 |
3.3253 |
4.0594 |
4.1780 |
3.5463 |
2.1809 |
1.0971 |
4.0619 |
3.5841 |
5.1006 |
4.1036 |
4.2828 |
5.2355 |
4.3381 |
3.8719 |
2.5076 |
2.4397 |
1.7817 |
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Maximum atom distance is 5.2707Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
115.343 |
|
O1 |
C7 |
C6 |
110.668 |
|
C2 |
O1 |
C7 |
117.114 |
|
C2 |
C3 |
C4 |
114.905 |
|
C3 |
C4 |
C5 |
113.296 |
|
C4 |
C5 |
C6 |
115.339 |
|
C5 |
C6 |
C7 |
115.067 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
103.397 |
|
O1 |
C2 |
H9 |
109.374 |
|
O1 |
C7 |
H18 |
110.827 |
|
O1 |
C7 |
H19 |
105.185 |
|
C2 |
C3 |
H10 |
106.928 |
|
C2 |
C3 |
H11 |
110.212 |
|
C3 |
C2 |
H8 |
110.400 |
|
C3 |
C2 |
H9 |
109.831 |
|
C3 |
C4 |
H12 |
109.979 |
|
C3 |
C4 |
H13 |
108.504 |
|
C4 |
C3 |
H10 |
109.834 |
|
C4 |
C3 |
H11 |
108.654 |
|
C4 |
C5 |
H14 |
109.013 |
|
C4 |
C5 |
H15 |
108.300 |
|
C5 |
C4 |
H12 |
109.994 |
|
C5 |
C4 |
H13 |
108.058 |
|
C5 |
C6 |
H16 |
109.758 |
|
C5 |
C6 |
H17 |
109.093 |
|
C6 |
C5 |
H14 |
108.346 |
|
C6 |
C5 |
H15 |
109.278 |
|
C6 |
C7 |
H18 |
111.776 |
|
C6 |
C7 |
H19 |
110.042 |
|
C7 |
C6 |
H16 |
107.046 |
|
C7 |
C6 |
H17 |
108.699 |
|
H8 |
C2 |
H9 |
108.135 |
|
H10 |
C3 |
H11 |
105.930 |
|
H12 |
C4 |
H13 |
106.771 |
|
H14 |
C5 |
H15 |
106.183 |
|
H16 |
C6 |
H17 |
106.859 |
|
H18 |
C7 |
H19 |
108.102 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.