All results from a given calculation for CH3NHCH2COOH (Sarcosine)
using model chemistry: CID/6-311G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CID/6-311G**
| hartrees |
Energy at 0K | -322.792580 |
Energy at 298.15K | |
Nuclear repulsion energy | 245.622789 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CID/6-311G**
Geometric Data calculated at CID/6-311G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
1.196 |
0.266 |
-0.323 |
C2 |
2.526 |
-0.066 |
0.163 |
C3 |
0.175 |
-0.694 |
0.054 |
C4 |
-1.214 |
-0.072 |
0.023 |
O5 |
-1.213 |
1.252 |
0.115 |
O6 |
-2.206 |
-0.718 |
-0.041 |
H7 |
1.221 |
0.345 |
-1.325 |
H8 |
0.154 |
-1.601 |
-0.547 |
H9 |
2.864 |
-1.056 |
-0.148 |
H10 |
3.234 |
0.672 |
-0.200 |
H11 |
0.346 |
-0.994 |
1.086 |
H12 |
2.531 |
-0.030 |
1.248 |
H13 |
-0.293 |
1.522 |
0.118 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 | | 1.4541 | 1.4510 | 2.4576 | 2.6394 | 3.5524 | 1.0053 | 2.1496 | 2.1356 | 2.0821 | 2.0722 | 2.0828 | 1.9975 |
C2 | 1.4541 | | 2.4357 | 3.7422 | 3.9642 | 4.7808 | 2.0209 | 2.9132 | 1.0920 | 1.0851 | 2.5426 | 1.0861 | 3.2355 | C3 | 1.4510 | 2.4357 | | 1.5224 | 2.3910 | 2.3831 | 2.0185 | 1.0885 | 2.7207 | 3.3599 | 1.0883 | 2.7234 | 2.2663 | C4 | 2.4576 | 3.7422 | 1.5224 | | 1.3267 | 1.1859 | 2.8139 | 2.1299 | 4.1985 | 4.5153 | 2.1011 | 3.9402 | 1.8433 | O5 | 2.6394 | 3.9642 | 2.3910 | 1.3267 | | 2.2116 | 2.9701 | 3.2324 | 4.6923 | 4.4958 | 2.9009 | 4.1157 | 0.9589 | O6 | 3.5524 | 4.7808 | 2.3831 | 1.1859 | 2.2116 | | 3.8107 | 2.5704 | 5.0823 | 5.6172 | 2.8035 | 4.9570 | 2.9503 | H7 | 1.0053 | 2.0209 | 2.0185 | 2.8139 | 2.9701 | 3.8107 | | 2.3514 | 2.4588 | 2.3293 | 2.8931 | 2.9115 | 2.4000 | H8 | 2.1496 | 2.9132 | 1.0885 | 2.1299 | 3.2324 | 2.5704 | 2.3514 | | 2.7927 | 3.8437 | 1.7532 | 3.3678 | 3.2248 | H9 | 2.1356 | 1.0920 | 2.7207 | 4.1985 | 4.6923 | 5.0823 | 2.4588 | 2.7927 | | 1.7681 | 2.8049 | 1.7652 | 4.0849 | H10 | 2.0821 | 1.0851 | 3.3599 | 4.5153 | 4.4958 | 5.6172 | 2.3293 | 3.8437 | 1.7681 | | 3.5735 | 1.7562 | 3.6421 | H11 | 2.0722 | 2.5426 | 1.0883 | 2.1011 | 2.9009 | 2.8035 | 2.8931 | 1.7532 | 2.8049 | 3.5735 | | 2.3934 | 2.7708 | H12 | 2.0828 | 1.0861 | 2.7234 | 3.9402 | 4.1157 | 4.9570 | 2.9115 | 3.3678 | 1.7652 | 1.7562 | 2.3934 | | 3.4146 | H13 | 1.9975 | 3.2355 | 2.2663 | 1.8433 | 0.9589 | 2.9503 | 2.4000 | 3.2248 | 4.0849 | 3.6421 | 2.7708 | 3.4146 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H9 |
113.251 |
|
N1 |
C2 |
H10 |
109.305 |
N1 |
C2 |
H12 |
109.300 |
|
N1 |
C3 |
C4 |
111.470 |
N1 |
C3 |
H8 |
114.913 |
|
N1 |
C3 |
H11 |
108.543 |
C2 |
N1 |
C3 |
113.945 |
|
C2 |
N1 |
H7 |
109.145 |
C3 |
N1 |
H7 |
109.175 |
|
C3 |
C4 |
O5 |
113.941 |
C3 |
C4 |
O6 |
122.786 |
|
C4 |
C3 |
H8 |
108.177 |
C4 |
C3 |
H11 |
105.988 |
|
C4 |
O5 |
H13 |
106.398 |
O5 |
C4 |
O6 |
123.242 |
|
H8 |
C3 |
H11 |
107.301 |
H9 |
C2 |
H10 |
108.603 |
|
H9 |
C2 |
H12 |
108.274 |
H10 |
C2 |
H12 |
107.972 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability