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	hartrees
Energy at 0K	-323.005244
Energy at 298.15K	-323.014829
HF Energy	-321.891027
Nuclear repulsion energy	244.458586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3574	3376	9.15
2	A	3524	3329	306.22
3	A	3211	3033	11.95
4	A	3169	2994	14.59
5	A	3156	2981	9.86
6	A	3097	2925	11.79
7	A	3073	2903	44.96
8	A	1879	1775	279.82
9	A	1546	1460	8.15
10	A	1527	1442	16.12
11	A	1509	1425	15.72
12	A	1488	1405	13.84
13	A	1478	1396	2.47
14	A	1444	1364	371.05
15	A	1359	1284	9.34
16	A	1305	1233	4.16
17	A	1253	1184	12.27
18	A	1205	1138	26.11
19	A	1171	1106	25.92
20	A	1152	1088	9.87
21	A	1020	963	16.55
22	A	1000	944	16.58
23	A	919	868	53.90
24	A	897	847	19.40
25	A	793	749	70.07
26	A	654	617	3.64
27	A	588	555	7.44
28	A	477	450	9.40
29	A	380	359	4.71
30	A	284	268	3.53
31	A	211	199	2.56
32	A	138	130	2.47
33	A	84	80	6.48

Atom	x (Å)	y (Å)	z (Å)
N1	1.190	0.279	-0.306
C2	2.528	-0.082	0.157
C3	0.172	-0.706	0.045
C4	-1.218	-0.071	0.023
O5	-1.180	1.265	0.117
O6	-2.238	-0.707	-0.039
H7	1.208	0.384	-1.315
H8	0.156	-1.604	-0.581
H9	2.865	-1.062	-0.201
H10	3.240	0.673	-0.175
H11	0.351	-1.031	1.075
H12	2.533	-0.097	1.248
H13	-0.222	1.474	0.118

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4612	1.4594	2.4549	2.6017	3.5767	1.0151	2.1659	2.1484	2.0921	2.0800	2.0877	1.8971
C2	1.4612		2.4399	3.7482	3.9456	4.8106	2.0315	2.9134	1.0965	1.0899	2.5462	1.0908	3.1595
C3	1.4594	2.4399		1.5283	2.3917	2.4112	2.0277	1.0947	2.7276	3.3714	1.0943	2.7187	2.2164
C4	2.4549	3.7482	1.5283		1.3398	1.2041	2.8071	2.1454	4.2073	4.5240	2.1190	3.9458	1.8403
O5	2.6017	3.9456	2.3917	1.3398		2.2439	2.9209	3.2413	4.6778	4.4695	2.9217	4.1138	0.9811
O6	3.5767	4.8106	2.4112	1.2041	2.2439		3.8329	2.6127	5.1175	5.6510	2.8367	4.9788	2.9746
H7	1.0151	2.0315	2.0277	2.8071	2.9209	3.8329		2.3660	2.4652	2.3485	2.9065	2.9250	2.2989
H8	2.1659	2.9134	1.0947	2.1454	3.2413	2.6127	2.3660		2.7887	3.8556	1.7624	3.3562	3.1787
H9	2.1484	1.0965	2.7276	4.2073	4.6778	5.1175	2.4652	2.7887		1.7757	2.8194	1.7720	4.0074
H10	2.0921	1.0899	3.3714	4.5240	4.4695	5.6510	2.3485	3.8556	1.7757		3.5798	1.7655	3.5652
H11	2.0800	2.5462	1.0943	2.1190	2.9217	2.8367	2.9065	1.7624	2.8194	3.5798		2.3799	2.7421
H12	2.0877	1.0908	2.7187	3.9458	4.1138	4.9788	2.9250	3.3562	1.7720	1.7655	2.3799		3.3664
H13	1.8971	3.1595	2.2164	1.8403	0.9811	2.9746	2.2989	3.1787	4.0074	3.5652	2.7421	3.3664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.506	N1	C2	H10	109.321
N1	C2	H12	108.922	N1	C3	C4	110.484
N1	C3	H8	115.249	N1	C3	H11	108.225
C2	N1	C3	113.314	C2	N1	H7	108.914
C3	N1	H7	108.729	C3	C4	O5	112.840
C3	C4	O6	123.438	C4	C3	H8	108.627
C4	C3	H11	106.625	C4	O5	H13	103.844
O5	C4	O6	123.698	H8	C3	H11	107.241
H9	C2	H10	108.618	H9	C2	H12	108.223
H10	C2	H12	108.115

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)