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	hartrees
Energy at 0K	-62.918735
Energy at 298.15K	-62.928150
Nuclear repulsion energy	136.015840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3454	1.06
2	A	3261	3158	265.90
3	A	3143	3043	38.76
4	A	3122	3024	17.81
5	A	3099	3001	44.69
6	A	3054	2957	28.26
7	A	3004	2910	90.59
8	A	1727	1672	301.75
9	A	1526	1478	15.24
10	A	1508	1460	19.59
11	A	1491	1444	9.98
12	A	1476	1430	4.91
13	A	1470	1424	7.30
14	A	1352	1309	14.60
15	A	1331	1289	359.39
16	A	1282	1242	6.72
17	A	1180	1142	31.08
18	A	1166	1129	12.86
19	A	1143	1107	33.93
20	A	1123	1088	12.96
21	A	1005	973	17.02
22	A	917	888	38.32
23	A	911	883	124.30
24	A	837	810	43.76
25	A	729	706	46.26
26	A	613	593	14.34
27	A	530	513	7.55
28	A	495	480	4.01
29	A	367	355	3.24
30	A	313	303	26.53
31	A	201	195	1.19
32	A	134	129	0.48
33	A	77	75	6.27

Atom	x (Å)	y (Å)	z (Å)
N1	-1.294	-0.043	0.560
C2	-2.150	0.109	-0.653
C3	-0.094	-0.909	0.387
C4	1.129	-0.026	-0.022
O5	0.900	1.323	0.197
O6	2.199	-0.478	-0.469
H7	-1.838	-0.279	1.393
H8	0.162	-1.398	1.341
H9	-2.562	-0.856	-1.013
H10	-2.985	0.791	-0.426
H11	-0.220	-1.698	-0.376
H12	-1.556	0.556	-1.467
H13	-0.050	1.382	0.533

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4927	1.4894	2.4914	2.6100	3.6674	1.0223	2.1367	2.1784	2.1281	2.1833	2.1306	1.8914
C2	1.4927		2.5184	3.3413	3.3911	4.3923	2.1054	3.4047	1.1092	1.1015	2.6580	1.1028	2.7266
C3	1.4894	2.5184		1.5630	2.4513	2.4860	2.1093	1.1023	2.8376	3.4504	1.1044	2.7787	2.2961
C4	2.4914	3.3413	1.5630		1.3859	1.2452	3.2965	2.1622	3.9103	4.2131	2.1768	3.1039	1.9185
O5	2.6100	3.3911	2.4513	1.3859		2.3186	3.3904	3.0432	4.2660	3.9704	3.2725	3.0645	1.0099
O6	3.6674	4.3923	2.4860	1.2452	2.3186		4.4505	2.8765	4.8069	5.3371	2.7110	4.0207	3.0862
H7	1.0223	2.1054	2.1093	3.2965	3.3904	4.4505		2.2927	2.5782	2.4020	2.7855	2.9930	2.5872
H8	2.1367	3.4047	1.1023	2.1622	3.0432	2.8765	2.2927		3.6410	4.2213	1.7840	3.8286	2.9032
H9	2.1784	1.1092	2.8376	3.9103	4.2660	4.8069	2.5782	3.6410		1.7986	2.5689	1.7920	3.7022
H10	2.1281	1.1015	3.4504	4.2131	3.9704	5.3371	2.4020	4.2213	1.7986		3.7201	1.7833	3.1432
H11	2.1833	2.6580	1.1044	2.1768	3.2725	2.7110	2.7855	1.7840	2.5689	3.7201		2.8382	3.2154
H12	2.1306	1.1028	2.7787	3.1039	3.0645	4.0207	2.9930	3.8286	1.7920	1.7833	2.8382		2.6363
H13	1.8914	2.7266	2.2961	1.9185	1.0099	3.0862	2.5872	2.9032	3.7022	3.1432	3.2154	2.6363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	112.873	N1	C2	H10	109.311
N1	C2	H12	109.434	N1	C3	C4	109.392
N1	C3	H8	110.167	N1	C3	H11	113.831
C2	N1	C3	115.242	C2	N1	H7	112.335
C3	N1	H7	112.919	C3	C4	O5	112.315
C3	C4	O6	124.179	C4	C3	H8	107.168
C4	C3	H11	108.161	C4	O5	H13	105.325
O5	C4	O6	123.491	H8	C3	H11	107.891
H9	C2	H10	108.895	H9	C2	H12	108.210
H10	C2	H12	107.996

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	-0.376
2	C	-0.484
3	C	-0.236
4	C	-0.112
5	O	-0.301
6	O	-0.094
7	H	0.269
8	H	0.206
9	H	0.167
10	H	0.202
11	H	0.188
12	H	0.190
13	H	0.380

	x	y	z	Total
	-6.380	-1.564	1.656	6.775
CHELPG
AIM
ESP

	x	y	z
x	7.859	-0.527	-0.510
y	-0.527	6.337	0.127
z	-0.510	0.127	5.305

<r²>	169.241
(<r²>)^1/2	13.009

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)