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	hartrees
Energy at 0K	-323.485177
Energy at 298.15K	-323.494563
Nuclear repulsion energy	243.045766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3414	3.40
2	A	3198	3176	373.12
3	A	3048	3027	18.16
4	A	3012	2991	1.16
5	A	3007	2986	26.41
6	A	2964	2943	20.21
7	A	2918	2898	79.69
8	A	1800	1787	350.41
9	A	1467	1457	11.22
10	A	1445	1435	23.06
11	A	1434	1424	12.86
12	A	1420	1410	20.62
13	A	1405	1395	25.71
14	A	1387	1377	289.91
15	A	1288	1279	3.73
16	A	1244	1235	2.55
17	A	1175	1167	26.36
18	A	1133	1125	24.99
19	A	1111	1104	34.01
20	A	1096	1089	11.91
21	A	977	971	21.75
22	A	937	930	22.87
23	A	909	902	32.26
24	A	847	841	18.54
25	A	762	756	54.72
26	A	622	617	3.24
27	A	555	551	5.37
28	A	465	462	8.03
29	A	367	365	5.82
30	A	282	280	6.66
31	A	199	198	2.24
32	A	136	135	2.40
33	A	64	64	5.35

Atom	x (Å)	y (Å)	z (Å)
N1	1.206	0.235	-0.351
C2	2.516	-0.067	0.234
C3	0.151	-0.740	-0.050
C4	-1.226	-0.059	0.025
O5	-1.138	1.285	0.100
O6	-2.270	-0.670	0.042
H7	1.301	0.332	-1.363
H8	0.085	-1.585	-0.754
H9	2.927	-1.046	-0.074
H10	3.231	0.715	-0.052
H11	0.341	-1.171	0.945
H12	2.431	-0.061	1.329
H13	-0.152	1.449	0.042

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4660	1.4678	2.4785	2.6076	3.6140	1.0209	2.1754	2.1631	2.1025	2.0991	2.1006	1.8634
C2	1.4660		2.4750	3.7477	3.8981	4.8281	2.0463	3.0314	1.1055	1.0977	2.5406	1.0986	3.0743
C3	1.4678	2.4750		1.5377	2.4046	2.4243	2.0480	1.1020	2.7927	3.4063	1.1008	2.7497	2.2115
C4	2.4785	3.7477	1.5377		1.3491	1.2102	2.9090	2.1568	4.2694	4.5244	2.1300	3.8827	1.8519
O5	2.6076	3.8981	2.4046	1.3491		2.2601	2.9991	3.2342	4.6887	4.4085	2.9883	4.0074	1.0013
O6	3.6140	4.8281	2.4243	1.2102	2.2601		3.9661	2.6492	5.2121	5.6741	2.8082	4.9126	2.9967
H7	1.0209	2.0463	2.0480	2.9090	2.9991	3.9661		2.3502	2.4911	2.3651	2.9166	2.9465	2.3093
H8	2.1754	3.0314	1.1020	2.1568	3.2342	2.6492	2.3502		2.9713	3.9600	1.7672	3.4878	3.1457
H9	2.1631	1.1055	2.7927	4.2694	4.6887	5.2121	2.4911	2.9713		1.7875	2.7822	1.7844	3.9643
H10	2.1025	1.0977	3.4063	4.5244	4.4085	5.6741	2.3651	3.9600	1.7875		3.5922	1.7749	3.4628
H11	2.0991	2.5406	1.1008	2.1300	2.9883	2.8082	2.9166	1.7672	2.7822	3.5922		2.3974	2.8143
H12	2.1006	1.0986	2.7497	3.8827	4.0074	4.9126	2.9465	3.4878	1.7844	1.7749	2.3974		3.2570
H13	1.8634	3.0743	2.2115	1.8519	1.0013	2.9967	2.3093	3.1457	3.9643	3.4628	2.8143	3.2570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.795	N1	C2	H10	109.341
N1	C2	H12	109.146	N1	C3	C4	111.087
N1	C3	H8	114.925	N1	C3	H11	108.767
C2	N1	C3	115.042	C2	N1	H7	109.430
C3	N1	H7	109.442	C3	C4	O5	112.646
C3	C4	O6	123.393	C4	C3	H8	108.462
C4	C3	H11	106.487	C4	O5	H13	102.974
O5	C4	O6	123.945	H8	C3	H11	106.696
H9	C2	H10	108.448	H9	C2	H12	108.115
H10	C2	H12	107.826

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.206
2	C	-0.205
3	C	-0.136
4	C	0.218
5	O	-0.208
6	O	-0.268
7	H	0.124
8	H	0.097
9	H	0.082
10	H	0.103
11	H	0.106
12	H	0.103
13	H	0.191

	x	y	z	Total
	5.358	-0.229	-0.699	5.408
CHELPG
AIM
ESP

	x	y	z
x	9.885	0.289	0.017
y	0.289	7.750	0.027
z	0.017	0.027	6.070

<r²>	194.125
(<r²>)^1/2	13.933

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)