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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 CH3NHCH2COOH (Sarcosine)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1888 |
0.2425 |
-0.3520 |
|
-1.1856 |
0.2480 |
-0.3589 |
| C2 |
2.5161 |
-0.0638 |
0.1778 |
|
-2.5171 |
-0.0416 |
0.1696 |
| C3 |
0.1656 |
-0.7187 |
0.0519 |
|
-0.1715 |
-0.7167 |
0.0595 |
| C4 |
-1.2169 |
-0.0632 |
0.0258 |
|
1.2162 |
-0.0727 |
0.0308 |
| O5 |
-1.1583 |
1.2745 |
0.1097 |
|
1.1681 |
1.2663 |
0.0992 |
| O6 |
-2.2437 |
-0.6915 |
-0.0299 |
|
2.2381 |
-0.7098 |
-0.0141 |
| H7 |
1.2322 |
0.2615 |
-1.3654 |
|
-1.2253 |
0.2557 |
-1.3727 |
| H8 |
0.1302 |
-1.6374 |
-0.5455 |
|
-0.1415 |
-1.6424 |
-0.5272 |
| H9 |
2.8719 |
-1.0676 |
-0.0899 |
|
-2.8801 |
-1.0455 |
-0.0879 |
| H10 |
3.2271 |
0.6731 |
-0.1984 |
|
-3.2209 |
0.6966 |
-0.2176 |
| H11 |
0.3540 |
-1.0123 |
1.0899 |
|
-0.3659 |
-0.9969 |
1.1001 |
| H12 |
2.4908 |
0.0141 |
1.2662 |
|
-2.4950 |
0.0485 |
1.2570 |
| H13 |
-0.2007 |
1.4822 |
0.1365 |
|
0.2121 |
1.4820 |
0.1203 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4615 |
1.4609 |
2.4543 |
2.6051 |
3.5718 |
1.0146 |
2.1661 |
2.1489 |
2.0889 |
2.0858 |
2.0894 |
1.9251 |
| C2 |
1.4615 |
| 2.4433 |
3.7360 |
3.9111 |
4.8054 |
2.0337 |
2.9482 |
1.0981 |
1.0910 |
2.5310 |
1.0914 |
3.1261 |
| C3 |
1.4609 |
2.4433 |
|
1.5302 |
2.3935 |
2.4108 |
2.0266 |
1.0964 |
2.7324 |
3.3724 |
1.0950 |
2.7236 |
2.2328 |
| C4 |
2.4543 |
3.7360 |
1.5302 |
|
1.3416 |
1.2051 |
2.8353 |
2.1492 |
4.2119 |
4.5101 |
2.1215 |
3.9104 |
1.8529 |
| O5 |
2.6051 |
3.9111 |
2.3935 |
1.3416 |
| 2.2500 |
2.9860 |
3.2509 |
4.6655 |
4.4371 |
2.9116 |
4.0301 |
0.9802 |
| O6 |
3.5718 |
4.8054 |
2.4108 |
1.2051 |
2.2500 |
| 3.8436 |
2.6068 |
5.1297 |
5.6409 |
2.8469 |
4.9591 |
2.9877 |
| H7 |
1.0146 |
2.0337 |
2.0266 |
2.8353 |
2.9860 |
3.8436 |
| 2.3436 |
2.4662 |
2.3476 |
2.9021 |
2.9276 |
2.4081 |
| H8 |
2.1661 |
2.9482 |
1.0964 |
2.1492 |
3.2509 |
2.6068 |
2.3436 |
| 2.8371 |
3.8794 |
1.7650 |
3.4032 |
3.2103 |
| H9 |
2.1489 |
1.0981 |
2.7324 |
4.2119 |
4.6655 |
5.1297 |
2.4662 |
2.8371 |
| 1.7799 |
2.7811 |
1.7760 |
3.9992 |
| H10 |
2.0889 |
1.0910 |
3.3724 |
4.5101 |
4.4371 |
5.6409 |
2.3476 |
3.8794 |
1.7799 |
| 3.5714 |
1.7668 |
3.5378 |
| H11 |
2.0858 |
2.5310 |
1.0950 |
2.1215 |
2.9116 |
2.8469 |
2.9021 |
1.7650 |
2.7811 |
3.5714 |
| 2.3771 |
2.7275 |
| H12 |
2.0894 |
1.0914 |
2.7236 |
3.9104 |
4.0301 |
4.9591 |
2.9276 |
3.4032 |
1.7760 |
1.7668 |
2.3771 |
| 3.2673 |
| H13 |
1.9251 |
3.1261 |
2.2328 |
1.8529 |
0.9802 |
2.9877 |
2.4081 |
3.2103 |
3.9992 |
3.5378 |
2.7275 |
3.2673 |
|
Maximum atom distance is 5.6409Å
between atoms O6 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C4 |
110.256 |
|
C2 |
N1 |
C3 |
113.451 |
|
C3 |
C4 |
O5 |
112.743 |
|
C3 |
C4 |
O6 |
123.176 |
|
O5 |
C4 |
O6 |
124.056 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H9 |
113.422 |
|
N1 |
C2 |
H10 |
108.983 |
|
N1 |
C2 |
H12 |
108.994 |
|
N1 |
C3 |
H8 |
115.045 |
|
N1 |
C3 |
H11 |
108.538 |
|
C2 |
N1 |
H7 |
109.098 |
|
C3 |
N1 |
H7 |
108.566 |
|
C4 |
C3 |
H8 |
108.694 |
|
C4 |
C3 |
H11 |
106.647 |
|
C4 |
O5 |
H13 |
104.813 |
|
H8 |
C3 |
H11 |
107.298 |
|
H9 |
C2 |
H10 |
108.799 |
|
H9 |
C2 |
H12 |
108.410 |
|
H10 |
C2 |
H12 |
108.104 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.