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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.7978 |
-1.2147 |
-0.4778 |
|
-1.0128 |
-1.0543 |
-0.4505 |
| C2 |
-1.7026 |
-0.2094 |
-0.0385 |
|
-1.7125 |
0.1062 |
-0.0192 |
| C3 |
-1.0650 |
1.1164 |
0.4034 |
|
-0.8371 |
1.2986 |
0.3949 |
| C4 |
0.1919 |
1.5267 |
-0.3781 |
|
0.4640 |
1.4599 |
-0.4048 |
| C5 |
1.4703 |
0.8428 |
0.1302 |
|
1.6014 |
0.5603 |
0.1028 |
| C6 |
1.5511 |
-0.6685 |
-0.1089 |
|
1.4007 |
-0.9434 |
-0.1123 |
| C7 |
0.3331 |
-1.4676 |
0.3503 |
|
0.0625 |
-1.4986 |
0.3712 |
| H8 |
-2.3520 |
-0.0398 |
-0.8996 |
|
-2.3302 |
0.3797 |
-0.8769 |
| H9 |
-2.3314 |
-0.5991 |
0.7750 |
|
-2.3922 |
-0.1498 |
0.8063 |
| H10 |
-1.8357 |
1.8875 |
0.3067 |
|
-1.4544 |
2.1967 |
0.2928 |
| H11 |
-0.8151 |
1.0789 |
1.4684 |
|
-0.5855 |
1.2312 |
1.4580 |
| H12 |
0.0545 |
1.3244 |
-1.4451 |
|
0.2790 |
1.2710 |
-1.4670 |
| H13 |
0.3243 |
2.6081 |
-0.2814 |
|
0.7937 |
2.4999 |
-0.3270 |
| H14 |
2.3397 |
1.3148 |
-0.3376 |
|
2.5369 |
0.8579 |
-0.3808 |
| H15 |
1.5603 |
1.0428 |
1.2048 |
|
1.7396 |
0.7559 |
1.1731 |
| H16 |
1.6824 |
-0.8682 |
-1.1770 |
|
1.4802 |
-1.1792 |
-1.1782 |
| H17 |
2.4396 |
-1.0653 |
0.3954 |
|
2.2074 |
-1.4893 |
0.3901 |
| H18 |
0.1005 |
-1.2730 |
1.4057 |
|
-0.1177 |
-1.2495 |
1.4253 |
| H19 |
0.5424 |
-2.5360 |
0.2567 |
|
0.0712 |
-2.5885 |
0.2931 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| O1 |
|
1.4221 |
2.5064 |
2.9162 |
3.1220 |
2.4396 |
1.4243 |
1.9934 |
2.0737 |
3.3640 |
3.0081 |
2.8477 |
3.9889 |
4.0326 |
3.6727 |
2.6000 |
3.3563 |
2.0876 |
2.0203 |
| C2 |
1.4221 |
|
1.5361 |
2.5920 |
3.3471 |
3.2867 |
2.4246 |
1.0917 |
1.0995 |
2.1293 |
2.1721 |
2.7237 |
3.4793 |
4.3305 |
3.7096 |
3.6316 |
4.2519 |
2.5433 |
3.2466 |
| C3 |
2.5064 |
1.5361 |
|
1.5358 |
2.5646 |
3.2081 |
2.9384 |
2.1659 |
2.1645 |
1.0945 |
1.0946 |
2.1710 |
2.1503 |
3.4900 |
2.7459 |
3.7395 |
4.1281 |
2.8412 |
3.9931 |
| C4 |
2.9162 |
2.5920 |
1.5358 |
|
1.5364 |
2.5959 |
3.0848 |
3.0327 |
3.4951 |
2.1702 |
2.1503 |
1.0947 |
1.0938 |
2.1587 |
2.1477 |
2.9318 |
3.5169 |
3.3209 |
4.1269 |
| C5 |
3.1220 |
3.3471 |
2.5646 |
1.5364 |
|
1.5322 |
2.5845 |
4.0558 |
4.1168 |
3.4716 |
2.6589 |
2.1721 |
2.1446 |
1.0943 |
1.0968 |
2.1637 |
2.1565 |
2.8249 |
3.5061 |
| C6 |
2.4396 |
3.2867 |
3.2081 |
2.5959 |
1.5322 |
|
1.5274 |
4.0317 |
3.9824 |
4.2633 |
3.3377 |
2.8279 |
3.5030 |
2.1466 |
2.1574 |
1.0945 |
1.0959 |
2.1826 |
2.1537 |
| C7 |
1.4243 |
2.4246 |
2.9384 |
3.0848 |
2.5845 |
1.5274 |
| 3.2879 |
2.8344 |
3.9953 |
3.0088 |
3.3312 |
4.1244 |
3.4988 |
2.9221 |
2.1243 |
2.1450 |
1.0981 |
1.0927 |
| H8 |
1.9934 |
1.0917 |
2.1659 |
3.0327 |
4.0558 |
4.0317 |
3.2879 |
| 1.7656 |
2.3316 |
3.0366 |
2.8196 |
3.8152 |
4.9156 |
4.5724 |
4.1279 |
5.0683 |
3.5847 |
3.9932 |
| H9 |
2.0737 |
1.0995 |
2.1645 |
3.4951 |
4.1168 |
3.9824 |
2.8344 |
1.7656 |
| 2.5785 |
2.3655 |
3.7844 |
4.2959 |
5.1692 |
4.2457 |
4.4713 |
4.8087 |
2.6012 |
3.5041 |
| H10 |
3.3640 |
2.1293 |
1.0945 |
2.1702 |
3.4716 |
4.2633 |
3.9953 |
2.3316 |
2.5785 |
| 1.7450 |
2.6379 |
2.3517 |
4.2634 |
3.6129 |
4.7087 |
5.1966 |
3.8660 |
5.0225 |
| H11 |
3.0081 |
2.1721 |
1.0946 |
2.1503 |
2.6589 |
3.3377 |
3.0088 |
3.0366 |
2.3655 |
1.7450 |
| 3.0504 |
2.5882 |
3.6428 |
2.3903 |
4.1263 |
4.0425 |
2.5246 |
4.0470 |
| H12 |
2.8477 |
2.7237 |
2.1710 |
1.0947 |
2.1721 |
2.8279 |
3.3312 |
2.8196 |
3.7844 |
2.6379 |
3.0504 |
| 1.7534 |
2.5394 |
3.0609 |
2.7440 |
3.8453 |
3.8569 |
4.2470 |
| H13 |
3.9889 |
3.4793 |
2.1503 |
1.0938 |
2.1446 |
3.5030 |
4.1244 |
3.8152 |
4.2959 |
2.3517 |
2.5882 |
1.7534 |
| 2.3954 |
2.4874 |
3.8381 |
4.2926 |
4.2379 |
5.1767 |
| H14 |
4.0326 |
4.3305 |
3.4900 |
2.1587 |
1.0943 |
2.1466 |
3.4988 |
4.9156 |
5.1692 |
4.2634 |
3.6428 |
2.5394 |
2.3954 |
| 1.7494 |
2.4295 |
2.4924 |
3.8406 |
4.2909 |
| H15 |
3.6727 |
3.7096 |
2.7459 |
2.1477 |
1.0968 |
2.1574 |
2.9221 |
4.5724 |
4.2457 |
3.6129 |
2.3903 |
3.0609 |
2.4874 |
1.7494 |
| 3.0562 |
2.4233 |
2.7449 |
3.8396 |
| H16 |
2.6000 |
3.6316 |
3.7395 |
2.9318 |
2.1637 |
1.0945 |
2.1243 |
4.1279 |
4.4713 |
4.7087 |
4.1263 |
2.7440 |
3.8381 |
2.4295 |
3.0562 |
| 1.7563 |
3.0556 |
2.4771 |
| H17 |
3.3563 |
4.2519 |
4.1281 |
3.5169 |
2.1565 |
1.0959 |
2.1450 |
5.0683 |
4.8087 |
5.1966 |
4.0425 |
3.8453 |
4.2926 |
2.4924 |
2.4233 |
1.7563 |
| 2.5564 |
2.4044 |
| H18 |
2.0876 |
2.5433 |
2.8412 |
3.3209 |
2.8249 |
2.1826 |
1.0981 |
3.5847 |
2.6012 |
3.8660 |
2.5246 |
3.8569 |
4.2379 |
3.8406 |
2.7449 |
3.0556 |
2.5564 |
| 1.7637 |
| H19 |
2.0203 |
3.2466 |
3.9931 |
4.1269 |
3.5061 |
2.1537 |
1.0927 |
3.9932 |
3.5041 |
5.0225 |
4.0470 |
4.2470 |
5.1767 |
4.2909 |
3.8396 |
2.4771 |
2.4044 |
1.7637 |
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Maximum atom distance is 5.1966Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
C3 |
115.776 |
|
O1 |
C7 |
C6 |
111.434 |
|
C2 |
O1 |
C7 |
116.811 |
|
C2 |
C3 |
C4 |
115.084 |
|
C3 |
C4 |
C5 |
113.185 |
|
C4 |
C5 |
C6 |
115.550 |
|
C5 |
C6 |
C7 |
115.281 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H8 |
104.156 |
|
O1 |
C2 |
H9 |
109.989 |
|
O1 |
C7 |
H18 |
111.051 |
|
O1 |
C7 |
H19 |
106.014 |
|
C2 |
C3 |
H10 |
106.879 |
|
C2 |
C3 |
H11 |
110.184 |
|
C3 |
C2 |
H8 |
109.863 |
|
C3 |
C2 |
H9 |
109.301 |
|
C3 |
C4 |
H12 |
110.119 |
|
C3 |
C4 |
H13 |
108.557 |
|
C4 |
C3 |
H10 |
110.064 |
|
C4 |
C3 |
H11 |
108.510 |
|
C4 |
C5 |
H14 |
109.127 |
|
C4 |
C5 |
H15 |
108.135 |
|
C5 |
C4 |
H12 |
110.159 |
|
C5 |
C4 |
H13 |
108.067 |
|
C5 |
C6 |
H16 |
109.791 |
|
C5 |
C6 |
H17 |
109.152 |
|
C6 |
C5 |
H14 |
108.472 |
|
C6 |
C5 |
H15 |
109.175 |
|
C6 |
C7 |
H18 |
111.418 |
|
C6 |
C7 |
H19 |
109.450 |
|
C7 |
C6 |
H16 |
107.071 |
|
C7 |
C6 |
H17 |
108.586 |
|
H8 |
C2 |
H9 |
107.362 |
|
H10 |
C3 |
H11 |
105.715 |
|
H12 |
C4 |
H13 |
106.498 |
|
H14 |
C5 |
H15 |
105.962 |
|
H16 |
C6 |
H17 |
106.600 |
|
H18 |
C7 |
H19 |
107.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.