|
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 NH2COOC2H5 (Urethane)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.5668 |
-0.2448 |
0.0472 |
|
-2.5728 |
-0.1714 |
0.0436 |
| H2 |
2.7176 |
-0.8610 |
-0.8607 |
|
-2.7390 |
-0.7940 |
-0.8572 |
| H3 |
3.3921 |
0.4916 |
0.1139 |
|
-3.3770 |
0.5889 |
0.0992 |
| H4 |
2.6173 |
-0.9117 |
0.9300 |
|
-2.6442 |
-0.8258 |
0.9342 |
| C5 |
1.2278 |
0.4684 |
-0.0048 |
|
-1.2140 |
0.5029 |
-0.0137 |
| H6 |
1.0627 |
1.0851 |
0.9064 |
|
-1.0335 |
1.1257 |
0.8905 |
| H7 |
1.1863 |
1.1457 |
-0.8922 |
|
-1.1513 |
1.1679 |
-0.9091 |
| O8 |
0.2025 |
-0.5389 |
-0.1054 |
|
-0.2175 |
-0.5342 |
-0.0994 |
| N9 |
-1.3803 |
1.1792 |
0.0878 |
|
1.4130 |
1.1406 |
0.0771 |
| H10 |
-0.7469 |
1.8371 |
-0.3715 |
|
0.7995 |
1.8106 |
-0.3918 |
| H11 |
-2.3708 |
1.3919 |
-0.0446 |
|
2.4094 |
1.3235 |
-0.0553 |
| C12 |
-1.1227 |
-0.1828 |
-0.0116 |
|
1.1171 |
-0.2147 |
-0.0065 |
| O13 |
-1.9809 |
-1.0458 |
0.0328 |
|
1.9504 |
-1.1011 |
0.0506 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.1076 |
1.1081 |
1.1075 |
1.5180 |
2.1838 |
2.1730 |
2.3873 |
4.1963 |
3.9358 |
5.2026 |
3.6905 |
4.6177 |
| H2 |
1.1076 |
| 1.7984 |
1.7942 |
2.1724 |
3.1062 |
2.5244 |
2.6457 |
4.6750 |
4.4184 |
5.6244 |
3.9912 |
4.7863 |
| H3 |
1.1081 |
1.7984 |
| 1.7987 |
2.1676 |
2.5310 |
2.5111 |
3.3590 |
4.8217 |
4.3792 |
5.8349 |
4.5666 |
5.5892 |
| H4 |
1.1075 |
1.7942 |
1.7987 |
| 2.1701 |
2.5307 |
3.0985 |
2.6537 |
4.5894 |
4.5352 |
5.5801 |
3.9250 |
4.6868 |
| C5 |
1.5180 |
2.1724 |
2.1676 |
2.1701 |
|
1.1126 |
1.1171 |
1.4408 |
2.7048 |
2.4305 |
3.7154 |
2.4391 |
3.5482 |
| H6 |
2.1838 |
3.1062 |
2.5310 |
2.5307 |
1.1126 |
| 1.8039 |
2.0978 |
2.5783 |
2.3395 |
3.5759 |
2.6882 |
3.8167 |
| H7 |
2.1730 |
2.5244 |
2.5111 |
3.0985 |
1.1171 |
1.8039 |
| 2.1034 |
2.7475 |
2.1181 |
3.6649 |
2.8057 |
3.9610 |
| O8 |
2.3873 |
2.6457 |
3.3590 |
2.6537 |
1.4408 |
2.0978 |
2.1034 |
| 2.3440 |
2.5725 |
3.2177 |
1.3755 |
2.2458 |
| N9 |
4.1963 |
4.6750 |
4.8217 |
4.5894 |
2.7048 |
2.5783 |
2.7475 |
2.3440 |
|
1.0223 |
1.0216 |
1.3897 |
2.3053 |
| H10 |
3.9358 |
4.4184 |
4.3792 |
4.5352 |
2.4305 |
2.3395 |
2.1181 |
2.5725 |
1.0223 |
| 1.7152 |
2.0859 |
3.1619 |
| H11 |
5.2026 |
5.6244 |
5.8349 |
5.5801 |
3.7154 |
3.5759 |
3.6649 |
3.2177 |
1.0216 |
1.7152 |
| 2.0096 |
2.4699 |
| C12 |
3.6905 |
3.9912 |
4.5666 |
3.9250 |
2.4391 |
2.6882 |
2.8057 |
1.3755 |
1.3897 |
2.0859 |
2.0096 |
|
1.2179 |
| O13 |
4.6177 |
4.7863 |
5.5892 |
4.6868 |
3.5482 |
3.8167 |
3.9610 |
2.2458 |
2.3053 |
3.1619 |
2.4699 |
1.2179 |
|
Maximum atom distance is 5.8349Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.556 |
|
C5 |
O8 |
C12 |
119.993 |
|
O8 |
C12 |
N9 |
115.925 |
|
O8 |
C12 |
O13 |
119.867 |
|
N9 |
C12 |
O13 |
124.143 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.296 |
|
C1 |
C5 |
H7 |
110.176 |
|
H2 |
C1 |
H3 |
108.519 |
|
H2 |
C1 |
H4 |
108.189 |
|
H2 |
C1 |
C5 |
110.696 |
|
H3 |
C1 |
H4 |
108.556 |
|
H3 |
C1 |
C5 |
110.291 |
|
H4 |
C1 |
C5 |
110.519 |
|
H6 |
C5 |
H7 |
108.000 |
|
H6 |
C5 |
O8 |
109.820 |
|
H7 |
C5 |
O8 |
109.997 |
|
H10 |
N9 |
H11 |
114.106 |
|
H10 |
N9 |
C12 |
118.934 |
|
H11 |
N9 |
C12 |
111.996 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.