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	hartrees
Energy at 0K	-63.022842
Energy at 298.15K	-63.032232
Nuclear repulsion energy	135.301923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3510	3390	0.79
2	A	3457	3338	296.76
3	A	3128	3021	38.48
4	A	3106	2999	11.96
5	A	3090	2984	46.18
6	A	3052	2948	28.20
7	A	3005	2902	84.06
8	A	1851	1787	377.51
9	A	1513	1462	13.52
10	A	1496	1444	20.11
11	A	1487	1436	17.29
12	A	1472	1422	12.35
13	A	1452	1402	1.32
14	A	1421	1372	399.18
15	A	1341	1295	9.93
16	A	1278	1234	3.97
17	A	1216	1174	17.74
18	A	1164	1124	14.23
19	A	1139	1100	38.92
20	A	1118	1080	20.20
21	A	995	961	25.91
22	A	959	926	20.96
23	A	896	865	67.06
24	A	866	836	18.01
25	A	774	747	74.84
26	A	629	607	2.71
27	A	564	544	7.38
28	A	466	450	9.93
29	A	367	354	3.59
30	A	277	268	4.77
31	A	204	197	2.39
32	A	134	129	3.34
33	A	71	68	6.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.214	0.267	-0.333
C2	2.554	-0.072	0.202
C3	0.170	-0.734	-0.007
C4	-1.234	-0.068	0.023
O5	-1.186	1.286	0.109
O6	-2.276	-0.702	0.004
H7	1.279	0.351	-1.352
H8	0.128	-1.602	-0.689
H9	2.925	-1.064	-0.131
H10	3.276	0.699	-0.115
H11	0.353	-1.121	1.010
H12	2.514	-0.070	1.304
H13	-0.217	1.502	0.086

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4818	1.4821	2.4972	2.6454	3.6383	1.0244	2.1905	2.1766	2.1174	2.1150	2.1172	1.9370
C2	1.4818		2.4825	3.7929	3.9806	4.8754	2.0541	3.0029	1.1096	1.1025	2.5691	1.1033	3.1895
C3	1.4821	2.4825		1.5551	2.4360	2.4470	2.0530	1.1051	2.7773	3.4215	1.1036	2.7660	2.2712
C4	2.4972	3.7929	1.5551		1.3575	1.2198	2.8954	2.1723	4.2801	4.5771	2.1457	3.9613	1.8719
O5	2.6454	3.9806	2.4360	1.3575		2.2697	3.0141	3.2722	4.7418	4.5062	2.9962	4.1183	0.9932
O6	3.6383	4.8754	2.4470	1.2198	2.2697		3.9481	2.6596	5.2159	5.7273	2.8462	5.0037	3.0175
H7	1.0244	2.0541	2.0530	2.8954	3.0141	3.9481		2.3619	2.4906	2.3744	2.9335	2.9593	2.3729
H8	2.1905	3.0029	1.1051	2.1723	3.2722	2.6596	2.3619		2.9023	3.9406	1.7800	3.4656	3.2183
H9	2.1766	1.1096	2.7773	4.2801	4.7418	5.2159	2.4906	2.9023		1.7970	2.8148	1.7934	4.0628
H10	2.1174	1.1025	3.4215	4.5771	4.5062	5.7273	2.3744	3.9406	1.7970		3.6225	1.7849	3.5899
H11	2.1150	2.5691	1.1036	2.1457	2.9962	2.8462	2.9335	1.7800	2.8148	3.6225		2.4212	2.8394
H12	2.1172	1.1033	2.7660	3.9613	4.1183	5.0037	2.9593	3.4656	1.7934	1.7849	2.4212		3.3787
H13	1.9370	3.1895	2.2712	1.8719	0.9932	3.0175	2.3729	3.2183	4.0628	3.5899	2.8394	3.3787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.487	N1	C2	H10	109.157
N1	C2	H12	109.099	N1	C3	C4	110.586
N1	C3	H8	114.914	N1	C3	H11	108.878
C2	N1	C3	113.768	C2	N1	H7	108.718
C3	N1	H7	108.602	C3	C4	O5	113.342
C3	C4	O6	123.281	C4	C3	H8	108.304
C4	C3	H11	106.377	C4	O5	H13	104.489
O5	C4	O6	123.355	H8	C3	H11	107.399
H9	C2	H10	108.643	H9	C2	H12	108.278
H10	C2	H12	108.037

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/CEP-31G*

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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Number	Element	Mulliken
1	N	-0.333
2	C	-0.488
3	C	-0.252
4	C	-0.108
5	O	-0.300
6	O	-0.101
7	H	0.272
8	H	0.185
9	H	0.159
10	H	0.210
11	H	0.173
12	H	0.178
13	H	0.406

	x	y	z	Total
	5.810	-0.379	-0.625	5.856
CHELPG
AIM
ESP

	x	y	z
x	8.503	0.450	0.045
y	0.450	6.555	0.012
z	0.045	0.012	5.141

<r²>	164.725
(<r²>)^1/2	12.835

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)