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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 NH2COOC2H5 (Urethane)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N
wB97X-D/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.5533 |
-0.2416 |
0.0394 |
|
-2.5593 |
-0.1671 |
0.0361 |
| H2 |
2.6911 |
-0.8262 |
-0.8684 |
|
-2.7121 |
-0.7576 |
-0.8655 |
| H3 |
3.3671 |
0.4789 |
0.1173 |
|
-3.3520 |
0.5775 |
0.1040 |
| H4 |
2.5971 |
-0.9136 |
0.8945 |
|
-2.6243 |
-0.8279 |
0.8985 |
| C5 |
1.2266 |
0.4803 |
0.0064 |
|
-1.2122 |
0.5156 |
-0.0019 |
| H6 |
1.0720 |
1.0603 |
0.9178 |
|
-1.0427 |
1.1011 |
0.9034 |
| H7 |
1.1855 |
1.1551 |
-0.8551 |
|
-1.1498 |
1.1793 |
-0.8708 |
| O8 |
0.2013 |
-0.5081 |
-0.1086 |
|
-0.2157 |
-0.5032 |
-0.1034 |
| N9 |
-1.4143 |
1.1518 |
0.0736 |
|
1.4469 |
1.1112 |
0.0641 |
| H10 |
-0.8060 |
1.8261 |
-0.3537 |
|
0.8593 |
1.7979 |
-0.3722 |
| H11 |
-2.3968 |
1.3320 |
-0.0385 |
|
2.4345 |
1.2615 |
-0.0476 |
| C12 |
-1.1049 |
-0.1855 |
0.0075 |
|
1.0990 |
-0.2174 |
0.0122 |
| O13 |
-1.9338 |
-1.0537 |
0.0275 |
|
1.9024 |
-1.1088 |
0.0439 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
O8 |
N9 |
H10 |
H11 |
C12 |
O13 |
| C1 |
|
1.0885 |
1.0897 |
1.0885 |
1.5107 |
2.1589 |
2.1499 |
2.3716 |
4.2053 |
3.9642 |
5.1948 |
3.6587 |
4.5600 |
| H2 |
1.0885 |
| 1.7697 |
1.7676 |
2.1487 |
3.0612 |
2.4885 |
2.6225 |
4.6534 |
4.4192 |
5.5887 |
3.9480 |
4.7163 |
| H3 |
1.0897 |
1.7697 |
| 1.7709 |
2.1433 |
2.4992 |
2.4824 |
3.3237 |
4.8287 |
4.4104 |
5.8288 |
4.5224 |
5.5187 |
| H4 |
1.0885 |
1.7676 |
1.7709 |
| 2.1470 |
2.4945 |
3.0551 |
2.6288 |
4.5860 |
4.5437 |
5.5545 |
3.8758 |
4.6152 |
| C5 |
1.5107 |
2.1487 |
2.1433 |
2.1470 |
|
1.0913 |
1.0952 |
1.4287 |
2.7258 |
2.4643 |
3.7225 |
2.4247 |
3.5131 |
| H6 |
2.1589 |
3.0612 |
2.4992 |
2.4945 |
1.0913 |
| 1.7791 |
2.0668 |
2.6274 |
2.3938 |
3.6085 |
2.6683 |
3.7811 |
| H7 |
2.1499 |
2.4885 |
2.4824 |
3.0551 |
1.0952 |
1.7791 |
| 2.0718 |
2.7607 |
2.1605 |
3.6785 |
2.7906 |
3.9227 |
| O8 |
2.3716 |
2.6225 |
3.3237 |
2.6288 |
1.4287 |
2.0668 |
2.0718 |
| 2.3235 |
2.5541 |
3.1845 |
1.3504 |
2.2079 |
| N9 |
4.2053 |
4.6534 |
4.8287 |
4.5860 |
2.7258 |
2.6274 |
2.7607 |
2.3235 |
|
1.0036 |
1.0051 |
1.3743 |
2.2663 |
| H10 |
3.9642 |
4.4192 |
4.4104 |
4.5437 |
2.4643 |
2.3938 |
2.1605 |
2.5541 |
1.0036 |
| 1.6954 |
2.0656 |
3.1162 |
| H11 |
5.1948 |
5.5887 |
5.8288 |
5.5545 |
3.7225 |
3.6085 |
3.6785 |
3.1845 |
1.0051 |
1.6954 |
| 1.9935 |
2.4311 |
| C12 |
3.6587 |
3.9480 |
4.5224 |
3.8758 |
2.4247 |
2.6683 |
2.7906 |
1.3504 |
1.3743 |
2.0656 |
1.9935 |
|
1.2005 |
| O13 |
4.5600 |
4.7163 |
5.5187 |
4.6152 |
3.5131 |
3.7811 |
3.9227 |
2.2079 |
2.2663 |
3.1162 |
2.4311 |
1.2005 |
|
Maximum atom distance is 5.8288Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
O8 |
107.543 |
|
C5 |
O8 |
C12 |
121.466 |
|
O8 |
C12 |
N9 |
117.022 |
|
O8 |
C12 |
O13 |
119.775 |
|
N9 |
C12 |
O13 |
123.192 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
111.108 |
|
C1 |
C5 |
H7 |
110.161 |
|
H2 |
C1 |
H3 |
108.673 |
|
H2 |
C1 |
H4 |
108.577 |
|
H2 |
C1 |
C5 |
110.462 |
|
H3 |
C1 |
H4 |
108.783 |
|
H3 |
C1 |
C5 |
109.963 |
|
H4 |
C1 |
C5 |
110.336 |
|
H6 |
C5 |
H7 |
108.912 |
|
H6 |
C5 |
O8 |
109.464 |
|
H7 |
C5 |
O8 |
109.633 |
|
H10 |
N9 |
H11 |
115.125 |
|
H10 |
N9 |
C12 |
119.792 |
|
H11 |
N9 |
C12 |
112.901 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.