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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
TPSSh/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-0.7710 |
-1.2051 |
-0.5009 |
|
0.5615 |
-1.3224 |
-0.4833 |
C2 |
-1.6994 |
-0.2333 |
-0.0339 |
|
1.6393 |
-0.5044 |
-0.0430 |
C3 |
-1.0775 |
1.1013 |
0.4156 |
|
1.2451 |
0.9208 |
0.3851 |
C4 |
0.1674 |
1.5185 |
-0.3890 |
|
0.0746 |
1.5183 |
-0.4174 |
C5 |
1.4606 |
0.8603 |
0.1278 |
|
-1.3017 |
1.0864 |
0.1226 |
C6 |
1.5634 |
-0.6554 |
-0.0984 |
|
-1.6494 |
-0.3968 |
-0.0729 |
C7 |
0.3412 |
-1.4573 |
0.3571 |
|
-0.5671 |
-1.3766 |
0.3884 |
H8 |
-2.3605 |
-0.0670 |
-0.8907 |
|
2.3090 |
-0.4623 |
-0.9081 |
H9 |
-2.3105 |
-0.6521 |
0.7833 |
|
2.1841 |
-1.0012 |
0.7773 |
H10 |
-1.8584 |
1.8695 |
0.3360 |
|
2.1385 |
1.5517 |
0.2842 |
H11 |
-0.8081 |
1.0553 |
1.4799 |
|
0.9836 |
0.9381 |
1.4523 |
H12 |
0.0238 |
1.2885 |
-1.4530 |
|
0.1676 |
1.2490 |
-1.4778 |
H13 |
0.2861 |
2.6069 |
-0.3131 |
|
0.1334 |
2.6129 |
-0.3621 |
H14 |
2.3255 |
1.3425 |
-0.3467 |
|
-2.0830 |
1.6929 |
-0.3543 |
H15 |
1.5443 |
1.0715 |
1.2047 |
|
-1.3384 |
1.3278 |
1.1957 |
H16 |
1.6985 |
-0.8621 |
-1.1680 |
|
-1.8279 |
-0.5984 |
-1.1371 |
H17 |
2.4564 |
-1.0386 |
0.4159 |
|
-2.5867 |
-0.6219 |
0.4560 |
H18 |
0.0861 |
-1.2476 |
1.4077 |
|
-0.2700 |
-1.1917 |
1.4326 |
H19 |
0.5507 |
-2.5303 |
0.2760 |
|
-0.9474 |
-2.4032 |
0.3302 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
O1 |
|
1.4228 |
2.5007 |
2.8829 |
3.1050 |
2.4318 |
1.4271 |
1.9934 |
2.0797 |
3.3669 |
3.0057 |
2.7850 |
3.9604 |
4.0128 |
3.6677 |
2.5809 |
3.3592 |
2.0927 |
2.0265 |
C2 |
1.4228 |
|
1.5394 |
2.5845 |
3.3478 |
3.2906 |
2.4114 |
1.0949 |
1.1030 |
2.1410 |
2.1786 |
2.7017 |
3.4767 |
4.3336 |
3.7091 |
3.6369 |
4.2569 |
2.5090 |
3.2304 |
C3 |
2.5007 |
1.5394 |
|
1.5398 |
2.5657 |
3.2131 |
2.9262 |
2.1720 |
2.1748 |
1.0983 |
1.0989 |
2.1770 |
2.1581 |
3.4956 |
2.7381 |
3.7508 |
4.1313 |
2.8027 |
3.9824 |
C4 |
2.8829 |
2.5845 |
1.5398 |
|
1.5403 |
2.5998 |
3.0728 |
3.0259 |
3.4965 |
2.1801 |
2.1584 |
1.0980 |
1.0976 |
2.1656 |
2.1529 |
2.9357 |
3.5251 |
3.2993 |
4.1209 |
C5 |
3.1050 |
3.3478 |
2.5657 |
1.5403 |
|
1.5359 |
2.5840 |
4.0618 |
4.1155 |
3.4753 |
2.6482 |
2.1787 |
2.1505 |
1.0981 |
1.1005 |
2.1685 |
2.1635 |
2.8231 |
3.5137 |
C6 |
2.4318 |
3.2906 |
3.2131 |
2.5998 |
1.5359 |
|
1.5311 |
4.0461 |
3.9729 |
4.2746 |
3.3228 |
2.8256 |
3.5100 |
2.1527 |
2.1634 |
1.0977 |
1.0995 |
2.1911 |
2.1636 |
C7 |
1.4271 |
2.4114 |
2.9262 |
3.0728 |
2.5840 |
1.5311 |
| 3.2846 |
2.8038 |
3.9883 |
2.9824 |
3.3040 |
4.1195 |
3.5031 |
2.9258 |
2.1266 |
2.1571 |
1.1013 |
1.0963 |
H8 |
1.9934 |
1.0949 |
2.1720 |
3.0259 |
4.0618 |
4.0461 |
3.2846 |
| 1.7739 |
2.3467 |
3.0478 |
2.7998 |
3.8064 |
4.9236 |
4.5754 |
4.1455 |
5.0847 |
3.5584 |
3.9880 |
H9 |
2.0797 |
1.1030 |
2.1748 |
3.4965 |
4.1155 |
3.9729 |
2.8038 |
1.7739 |
| 2.6005 |
2.3786 |
3.7703 |
4.3088 |
5.1718 |
4.2435 |
4.4636 |
4.7966 |
2.5472 |
3.4600 |
H10 |
3.3669 |
2.1410 |
1.0983 |
2.1801 |
3.4753 |
4.2746 |
3.9883 |
2.3467 |
2.6005 |
| 1.7534 |
2.6610 |
2.3589 |
4.2719 |
3.6013 |
4.7303 |
5.2040 |
3.8270 |
5.0166 |
H11 |
3.0057 |
2.1786 |
1.0989 |
2.1584 |
2.6482 |
3.3228 |
2.9824 |
3.0478 |
2.3786 |
1.7534 |
| 3.0574 |
2.6115 |
3.6384 |
2.3684 |
4.1195 |
4.0216 |
2.4714 |
4.0190 |
H12 |
2.7850 |
2.7017 |
2.1770 |
1.0980 |
2.1787 |
2.8256 |
3.3040 |
2.7998 |
3.7703 |
2.6610 |
3.0574 |
| 1.7625 |
2.5543 |
3.0695 |
2.7407 |
3.8505 |
3.8235 |
4.2250 |
H13 |
3.9604 |
3.4767 |
2.1581 |
1.0976 |
2.1505 |
3.5100 |
4.1195 |
3.8064 |
4.3088 |
2.3589 |
2.6115 |
1.7625 |
| 2.3997 |
2.4988 |
3.8419 |
4.3049 |
4.2259 |
5.1777 |
H14 |
4.0128 |
4.3336 |
3.4956 |
2.1656 |
1.0981 |
2.1527 |
3.5031 |
4.9236 |
5.1718 |
4.2719 |
3.6384 |
2.5543 |
2.3997 |
| 1.7580 |
2.4348 |
2.5037 |
3.8472 |
4.3054 |
H15 |
3.6677 |
3.7091 |
2.7381 |
2.1529 |
1.1005 |
2.1634 |
2.9258 |
4.5754 |
4.2435 |
3.6013 |
2.3684 |
3.0695 |
2.4988 |
1.7580 |
| 3.0646 |
2.4304 |
2.7469 |
3.8500 |
H16 |
2.5809 |
3.6369 |
3.7508 |
2.9357 |
2.1685 |
1.0977 |
2.1266 |
4.1455 |
4.4636 |
4.7303 |
4.1195 |
2.7407 |
3.8419 |
2.4348 |
3.0646 |
| 1.7647 |
3.0630 |
2.4871 |
H17 |
3.3592 |
4.2569 |
4.1313 |
3.5251 |
2.1635 |
1.0995 |
2.1571 |
5.0847 |
4.7966 |
5.2040 |
4.0216 |
3.8505 |
4.3049 |
2.5037 |
2.4304 |
1.7647 |
| 2.5779 |
2.4241 |
H18 |
2.0927 |
2.5090 |
2.8027 |
3.2993 |
2.8231 |
2.1911 |
1.1013 |
3.5584 |
2.5472 |
3.8270 |
2.4714 |
3.8235 |
4.2259 |
3.8472 |
2.7469 |
3.0630 |
2.5779 |
| 1.7726 |
H19 |
2.0265 |
3.2304 |
3.9824 |
4.1209 |
3.5137 |
2.1636 |
1.0963 |
3.9880 |
3.4600 |
5.0166 |
4.0190 |
4.2250 |
5.1777 |
4.3054 |
3.8500 |
2.4871 |
2.4241 |
1.7726 |
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Maximum atom distance is 5.2040Å
between atoms H10 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C3 |
115.110 |
|
O1 |
C7 |
C6 |
110.529 |
C2 |
O1 |
C7 |
115.584 |
|
C2 |
C3 |
C4 |
114.137 |
C3 |
C4 |
C5 |
112.811 |
|
C4 |
C5 |
C6 |
115.368 |
C5 |
C6 |
C7 |
114.810 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H8 |
103.937 |
|
O1 |
C2 |
H9 |
110.205 |
O1 |
C7 |
H18 |
111.065 |
|
O1 |
C7 |
H19 |
106.109 |
C2 |
C3 |
H10 |
107.336 |
|
C2 |
C3 |
H11 |
110.216 |
C3 |
C2 |
H8 |
109.923 |
|
C3 |
C2 |
H9 |
109.674 |
C3 |
C4 |
H12 |
110.108 |
|
C3 |
C4 |
H13 |
108.665 |
C4 |
C3 |
H10 |
110.337 |
|
C4 |
C3 |
H11 |
108.612 |
C4 |
C5 |
H14 |
109.186 |
|
C4 |
C5 |
H15 |
108.067 |
C5 |
C4 |
H12 |
110.212 |
|
C5 |
C4 |
H13 |
108.045 |
C5 |
C6 |
H16 |
109.729 |
|
C5 |
C6 |
H17 |
109.235 |
C6 |
C5 |
H14 |
108.482 |
|
C6 |
C5 |
H15 |
109.171 |
C6 |
C7 |
H18 |
111.647 |
|
C6 |
C7 |
H19 |
109.758 |
C7 |
C6 |
H16 |
106.827 |
|
C7 |
C6 |
H17 |
109.066 |
H8 |
C2 |
H9 |
107.627 |
|
H10 |
C3 |
H11 |
105.886 |
H12 |
C4 |
H13 |
106.784 |
|
H14 |
C5 |
H15 |
106.182 |
H16 |
C6 |
H17 |
106.867 |
|
H18 |
C7 |
H19 |
107.531 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.