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	hartrees
Energy at 0K	-323.380270
Energy at 298.15K	-323.389705
Nuclear repulsion energy	242.583549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3406	3386	3.11
2	A	3121	3103	426.40
3	A	3062	3044	15.29
4	A	3019	3001	5.43
5	A	3015	2998	26.05
6	A	2961	2944	20.82
7	A	2919	2902	88.98
8	A	1821	1811	338.12
9	A	1448	1440	12.39
10	A	1432	1423	201.88
11	A	1418	1410	26.05
12	A	1409	1401	91.38
13	A	1395	1387	26.79
14	A	1379	1371	33.16
15	A	1272	1264	5.83
16	A	1231	1224	3.41
17	A	1189	1182	26.17
18	A	1141	1135	40.59
19	A	1109	1102	11.31
20	A	1086	1080	11.90
21	A	979	974	24.71
22	A	947	942	26.86
23	A	919	913	23.35
24	A	854	849	14.39
25	A	772	768	54.96
26	A	626	622	3.03
27	A	558	554	4.37
28	A	463	460	8.00
29	A	375	373	6.00
30	A	284	282	5.57
31	A	204	203	2.14
32	A	143	142	1.96
33	A	76	75	5.57

Atom	x (Å)	y (Å)	z (Å)
N1	1.197	0.237	-0.337
C2	2.525	-0.067	0.204
C3	0.152	-0.744	-0.013
C4	-1.229	-0.058	0.025
O5	-1.128	1.286	0.105
O6	-2.283	-0.664	0.013
H7	1.263	0.326	-1.361
H8	0.098	-1.628	-0.686
H9	2.934	-1.054	-0.120
H10	3.238	0.723	-0.102
H11	0.342	-1.136	1.010
H12	2.476	-0.067	1.312
H13	-0.128	1.424	0.063

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4663	1.4697	2.4704	2.5892	3.6116	1.0295	2.1927	2.1744	2.1113	2.1048	2.1095	1.8242
C2	1.4663		2.4774	3.7583	3.8972	4.8486	2.0488	3.0202	1.1158	1.1077	2.5608	1.1090	3.0474
C3	1.4697	2.4774		1.5424	2.4034	2.4362	2.0490	1.1124	2.8010	3.4183	1.1112	2.7598	2.1882
C4	2.4704	3.7583	1.5424		1.3508	1.2157	2.8772	2.1748	4.2825	4.5364	2.1444	3.9224	1.8469
O5	2.5892	3.8972	2.4034	1.3508		2.2685	2.9649	3.2594	4.6931	4.4070	2.9742	4.0346	1.0101
O6	3.6116	4.8486	2.4362	1.2157	2.2685		3.9299	2.6619	5.2328	5.6935	2.8466	4.9690	3.0011
H7	1.0295	2.0488	2.0490	2.8772	2.9649	3.9299		2.3734	2.4965	2.3752	2.9337	2.9617	2.2740
H8	2.1927	3.0202	1.1124	2.1748	3.2594	2.6619	2.3734		2.9485	3.9662	1.7827	3.4769	3.1514
H9	2.1744	1.1158	2.8010	4.2825	4.6931	5.2328	2.4965	2.9485		1.8027	2.8290	1.7990	3.9434
H10	2.1113	1.1077	3.4183	4.5364	4.4070	5.6935	2.3752	3.9662	1.8027		3.6167	1.7903	3.4425
H11	2.1048	2.5608	1.1112	2.1444	2.9742	2.8466	2.9337	1.7827	2.8290	3.6167		2.4062	2.7698
H12	2.1095	1.1090	2.7598	3.9224	4.0346	4.9690	2.9617	3.4769	1.7990	1.7903	2.4062		3.2507
H13	1.8242	3.0474	2.1882	1.8469	1.0101	3.0011	2.2740	3.1514	3.9434	3.4425	2.7698	3.2507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	114.039	N1	C2	H10	109.424
N1	C2	H12	109.208	N1	C3	C4	110.178
N1	C3	H8	115.551	N1	C3	H11	108.483
C2	N1	C3	115.086	C2	N1	H7	109.093
C3	N1	H7	108.864	C3	C4	O5	112.177
C3	C4	O6	123.653	C4	C3	H8	108.931
C4	C3	H11	106.696	C4	O5	H13	101.974
O5	C4	O6	124.150	H8	C3	H11	106.588
H9	C2	H10	108.330	H9	C2	H12	107.921
H10	C2	H12	107.729

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.246
2	C	0.001
3	C	0.016
4	C	0.087
5	O	-0.138
6	O	-0.212
7	H	0.105
8	H	0.050
9	H	0.033
10	H	0.044
11	H	0.070
12	H	0.054
13	H	0.136

	x	y	z	Total
	5.220	-0.236	-0.619	5.262
CHELPG
AIM
ESP

	x	y	z
x	8.999	0.345	0.025
y	0.345	6.969	0.039
z	0.025	0.039	5.359

<r²>	194.251
(<r²>)^1/2	13.937

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)