|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C7H12 (Norbornane)
1A1 C2V
1910171554
InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2 INChIKey=UMRZSTCPUPJPOJ-UHFFFAOYSA-N
MP2=FULL/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4077 |
|
0.0000 |
0.0000 |
1.4077 |
| C2 |
0.0000 |
1.1478 |
0.3500 |
|
0.0000 |
1.1478 |
0.3500 |
| C3 |
0.0000 |
-1.1478 |
0.3500 |
|
0.0000 |
-1.1478 |
0.3500 |
| C4 |
1.2586 |
0.7917 |
-0.5015 |
|
1.2586 |
0.7917 |
-0.5015 |
| C5 |
-1.2586 |
0.7917 |
-0.5015 |
|
-1.2586 |
0.7917 |
-0.5015 |
| C6 |
-1.2586 |
-0.7917 |
-0.5015 |
|
-1.2586 |
-0.7917 |
-0.5015 |
| C7 |
1.2586 |
-0.7917 |
-0.5015 |
|
1.2586 |
-0.7917 |
-0.5015 |
| H8 |
-0.8998 |
0.0000 |
2.0325 |
|
-0.8998 |
0.0000 |
2.0325 |
| H9 |
0.8998 |
0.0000 |
2.0325 |
|
0.8998 |
0.0000 |
2.0325 |
| H10 |
0.0000 |
2.1687 |
0.7397 |
|
0.0000 |
2.1687 |
0.7397 |
| H11 |
0.0000 |
-2.1687 |
0.7397 |
|
0.0000 |
-2.1687 |
0.7397 |
| H12 |
2.1675 |
1.1774 |
-0.0263 |
|
2.1675 |
1.1774 |
-0.0263 |
| H13 |
-2.1675 |
-1.1774 |
-0.0263 |
|
-2.1675 |
-1.1774 |
-0.0263 |
| H14 |
2.1675 |
-1.1774 |
-0.0263 |
|
2.1675 |
-1.1774 |
-0.0263 |
| H15 |
-2.1675 |
1.1774 |
-0.0263 |
|
-2.1675 |
1.1774 |
-0.0263 |
| H16 |
1.1884 |
-1.2074 |
-1.5121 |
|
1.1884 |
-1.2074 |
-1.5121 |
| H17 |
-1.1884 |
1.2074 |
-1.5121 |
|
-1.1884 |
1.2074 |
-1.5121 |
| H18 |
1.1884 |
1.2074 |
-1.5121 |
|
1.1884 |
1.2074 |
-1.5121 |
| H19 |
-1.1884 |
-1.2074 |
-1.5121 |
|
-1.1884 |
-1.2074 |
-1.5121 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
| C1 |
|
1.5608 |
1.5608 |
2.4199 |
2.4199 |
2.4199 |
2.4199 |
1.0955 |
1.0955 |
2.2692 |
2.2692 |
2.8532 |
2.8532 |
2.8532 |
2.8532 |
3.3757 |
3.3757 |
3.3757 |
3.3757 |
| C2 |
1.5608 |
| 2.2956 |
1.5608 |
1.5608 |
2.4639 |
2.4639 |
2.2266 |
2.2266 |
1.0927 |
3.3393 |
2.2002 |
3.2010 |
3.2010 |
2.2002 |
3.2290 |
2.2098 |
2.2098 |
3.2290 |
| C3 |
1.5608 |
2.2956 |
| 2.4639 |
2.4639 |
1.5608 |
1.5608 |
2.2266 |
2.2266 |
3.3393 |
1.0927 |
3.2010 |
2.2002 |
2.2002 |
3.2010 |
2.2098 |
3.2290 |
3.2290 |
2.2098 |
| C4 |
2.4199 |
1.5608 |
2.4639 |
| 2.5171 |
2.9737 |
1.5834 |
3.4215 |
2.6790 |
2.2407 |
3.4479 |
1.0959 |
3.9801 |
2.2202 |
3.4804 |
2.2411 |
2.6798 |
1.0950 |
3.3174 |
| C5 |
2.4199 |
1.5608 |
2.4639 |
2.5171 |
|
1.5834 |
2.9737 |
2.6790 |
3.4215 |
2.2407 |
3.4479 |
3.4804 |
2.2202 |
3.9801 |
1.0959 |
3.3174 |
1.0950 |
2.6798 |
2.2411 |
| C6 |
2.4199 |
2.4639 |
1.5608 |
2.9737 |
1.5834 |
| 2.5171 |
2.6790 |
3.4215 |
3.4479 |
2.2407 |
3.9801 |
1.0959 |
3.4804 |
2.2202 |
2.6798 |
2.2411 |
3.3174 |
1.0950 |
| C7 |
2.4199 |
2.4639 |
1.5608 |
1.5834 |
2.9737 |
2.5171 |
| 3.4215 |
2.6790 |
3.4479 |
2.2407 |
2.2202 |
3.4804 |
1.0959 |
3.9801 |
1.0950 |
3.3174 |
2.2411 |
2.6798 |
| H8 |
1.0955 |
2.2266 |
2.2266 |
3.4215 |
2.6790 |
2.6790 |
3.4215 |
| 1.7995 |
2.6803 |
2.6803 |
3.8773 |
2.6893 |
3.8773 |
2.6893 |
4.2875 |
3.7557 |
4.2875 |
3.7557 |
| H9 |
1.0955 |
2.2266 |
2.2266 |
2.6790 |
3.4215 |
3.4215 |
2.6790 |
1.7995 |
| 2.6803 |
2.6803 |
2.6893 |
3.8773 |
2.6893 |
3.8773 |
3.7557 |
4.2875 |
3.7557 |
4.2875 |
| H10 |
2.2692 |
1.0927 |
3.3393 |
2.2407 |
2.2407 |
3.4479 |
3.4479 |
2.6803 |
2.6803 |
| 4.3373 |
2.5035 |
4.0597 |
4.0597 |
2.5035 |
4.2286 |
2.7216 |
2.7216 |
4.2286 |
| H11 |
2.2692 |
3.3393 |
1.0927 |
3.4479 |
3.4479 |
2.2407 |
2.2407 |
2.6803 |
2.6803 |
4.3373 |
| 4.0597 |
2.5035 |
2.5035 |
4.0597 |
2.7216 |
4.2286 |
4.2286 |
2.7216 |
| H12 |
2.8532 |
2.2002 |
3.2010 |
1.0959 |
3.4804 |
3.9801 |
2.2202 |
3.8773 |
2.6893 |
2.5035 |
4.0597 |
| 4.9334 |
2.3549 |
4.3351 |
2.9756 |
3.6702 |
1.7797 |
4.3769 |
| H13 |
2.8532 |
3.2010 |
2.2002 |
3.9801 |
2.2202 |
1.0959 |
3.4804 |
2.6893 |
3.8773 |
4.0597 |
2.5035 |
4.9334 |
| 4.3351 |
2.3549 |
3.6702 |
2.9756 |
4.3769 |
1.7797 |
| H14 |
2.8532 |
3.2010 |
2.2002 |
2.2202 |
3.9801 |
3.4804 |
1.0959 |
3.8773 |
2.6893 |
4.0597 |
2.5035 |
2.3549 |
4.3351 |
| 4.9334 |
1.7797 |
4.3769 |
2.9756 |
3.6702 |
| H15 |
2.8532 |
2.2002 |
3.2010 |
3.4804 |
1.0959 |
2.2202 |
3.9801 |
2.6893 |
3.8773 |
2.5035 |
4.0597 |
4.3351 |
2.3549 |
4.9334 |
| 4.3769 |
1.7797 |
3.6702 |
2.9756 |
| H16 |
3.3757 |
3.2290 |
2.2098 |
2.2411 |
3.3174 |
2.6798 |
1.0950 |
4.2875 |
3.7557 |
4.2286 |
2.7216 |
2.9756 |
3.6702 |
1.7797 |
4.3769 |
| 3.3882 |
2.4148 |
2.3767 |
| H17 |
3.3757 |
2.2098 |
3.2290 |
2.6798 |
1.0950 |
2.2411 |
3.3174 |
3.7557 |
4.2875 |
2.7216 |
4.2286 |
3.6702 |
2.9756 |
4.3769 |
1.7797 |
3.3882 |
| 2.3767 |
2.4148 |
| H18 |
3.3757 |
2.2098 |
3.2290 |
1.0950 |
2.6798 |
3.3174 |
2.2411 |
4.2875 |
3.7557 |
2.7216 |
4.2286 |
1.7797 |
4.3769 |
2.9756 |
3.6702 |
2.4148 |
2.3767 |
| 3.3882 |
| H19 |
3.3757 |
3.2290 |
2.2098 |
3.3174 |
2.2411 |
1.0950 |
2.6798 |
3.7557 |
4.2875 |
4.2286 |
2.7216 |
4.3769 |
1.7797 |
3.6702 |
2.9756 |
2.3767 |
2.4148 |
3.3882 |
|
Maximum atom distance is 4.9334Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
101.650 |
|
C1 |
C2 |
C5 |
101.650 |
|
C1 |
C3 |
C6 |
101.650 |
|
C1 |
C3 |
C7 |
101.650 |
|
C2 |
C1 |
C3 |
94.681 |
|
C2 |
C4 |
C7 |
103.189 |
|
C2 |
C5 |
C6 |
103.189 |
|
C3 |
C6 |
C5 |
103.189 |
|
C3 |
C7 |
C4 |
103.189 |
|
C4 |
C2 |
C5 |
107.488 |
|
C6 |
C3 |
C7 |
107.488 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
116.448 |
|
C1 |
C3 |
H11 |
116.448 |
|
C2 |
C1 |
H8 |
112.739 |
|
C2 |
C1 |
H9 |
112.739 |
|
C2 |
C4 |
H12 |
110.605 |
|
C2 |
C4 |
H18 |
111.421 |
|
C2 |
C5 |
H15 |
110.605 |
|
C2 |
C5 |
H17 |
111.421 |
|
C3 |
C1 |
H8 |
112.739 |
|
C3 |
C1 |
H9 |
112.739 |
|
C3 |
C6 |
H13 |
110.605 |
|
C3 |
C6 |
H19 |
111.421 |
|
C3 |
C7 |
H14 |
110.605 |
|
C3 |
C7 |
H16 |
111.421 |
|
C4 |
C2 |
H10 |
114.063 |
|
C4 |
C7 |
H14 |
110.610 |
|
C4 |
C7 |
H16 |
112.313 |
|
C5 |
C2 |
H10 |
114.063 |
|
C5 |
C6 |
H13 |
110.610 |
|
C5 |
C6 |
H19 |
112.313 |
|
C6 |
C3 |
H11 |
114.063 |
|
C6 |
C5 |
H15 |
110.610 |
|
C6 |
C5 |
H17 |
112.313 |
|
C7 |
C3 |
H11 |
114.063 |
|
C7 |
C4 |
H12 |
110.610 |
|
C7 |
C4 |
H18 |
112.313 |
|
H8 |
C1 |
H9 |
110.442 |
|
H12 |
C4 |
H18 |
108.650 |
|
H13 |
C6 |
H19 |
108.650 |
|
H14 |
C7 |
H16 |
108.650 |
|
H15 |
C5 |
H17 |
108.650 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.