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	hartrees
Energy at 0K	-323.688070
Energy at 298.15K	-323.697532
Nuclear repulsion energy	244.067396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3437	3.26
2	A	3232	3107	279.34
3	A	3153	3031	24.21
4	A	3128	3007	12.07
5	A	3110	2990	33.45
6	A	3061	2942	20.76
7	A	3013	2896	73.93
8	A	1760	1692	338.12
9	A	1537	1478	15.84
10	A	1521	1462	21.04
11	A	1498	1440	14.38
12	A	1484	1427	7.51
13	A	1481	1423	9.64
14	A	1363	1310	105.03
15	A	1351	1299	267.16
16	A	1293	1243	5.97
17	A	1190	1144	29.36
18	A	1173	1128	16.74
19	A	1149	1104	37.05
20	A	1132	1088	14.42
21	A	1012	973	21.61
22	A	941	904	125.73
23	A	922	886	27.43
24	A	843	810	43.26
25	A	735	706	48.63
26	A	622	598	14.31
27	A	542	521	8.35
28	A	503	483	3.82
29	A	369	355	3.23
30	A	319	306	28.46
31	A	201	193	1.19
32	A	136	130	0.46
33	A	77	74	6.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.283	-0.055	0.557
C2	-2.139	0.112	-0.642
C3	-0.086	-0.904	0.370
C4	1.125	-0.021	-0.023
O5	0.882	1.312	0.199
O6	2.190	-0.465	-0.462
H7	-1.820	-0.299	1.386
H8	0.172	-1.406	1.310
H9	-2.561	-0.840	-1.006
H10	-2.963	0.795	-0.409
H11	-0.209	-1.681	-0.397
H12	-1.551	0.558	-1.452
H13	-0.066	1.359	0.537

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4829	1.4790	2.4765	2.5854	3.6422	1.0177	2.1232	2.1661	2.1166	2.1686	2.1180	1.8660
C2	1.4829		2.5045	3.3249	3.3581	4.3713	2.0938	3.3847	1.1024	1.0954	2.6451	1.0964	2.6915
C3	1.4790	2.5045		1.5487	2.4238	2.4625	2.0989	1.0967	2.8328	3.4311	1.0987	2.7579	2.2690
C4	2.4765	3.3249	1.5487		1.3727	1.2348	3.2761	2.1458	3.9014	4.1864	2.1620	3.0887	1.9067
O5	2.5854	3.3581	2.4238	1.3727		2.3029	3.3625	3.0215	4.2350	3.9272	3.2405	3.0359	1.0077
O6	3.6422	4.3713	2.4625	1.2348	2.3029		4.4184	2.8461	4.7967	5.3052	2.6907	4.0031	3.0682
H7	1.0177	2.0938	2.0989	3.2761	3.3625	4.4184		2.2800	2.5622	2.3931	2.7715	2.9774	2.5588
H8	2.1232	3.3847	1.0967	2.1458	3.0215	2.8461	2.2800		3.6268	4.1987	1.7704	3.8026	2.8815
H9	2.1661	1.1024	2.8328	3.9014	4.2350	4.7967	2.5622	3.6268		1.7862	2.5705	1.7809	3.6660
H10	2.1166	1.0954	3.4311	4.1864	3.9272	5.3052	2.3931	4.1987	1.7862		3.7029	1.7717	3.0994
H11	2.1686	2.6451	1.0987	2.1620	3.2405	2.6907	2.7715	1.7704	2.5705	3.7029		2.8153	3.1831
H12	2.1180	1.0964	2.7579	3.0887	3.0359	4.0031	2.9774	3.8026	1.7809	1.7717	2.8153		2.6087
H13	1.8660	2.6915	2.2690	1.9067	1.0077	3.0682	2.5588	2.8815	3.6660	3.0994	3.1831	2.6087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.005	N1	C2	H10	109.437
N1	C2	H12	109.495	N1	C3	C4	109.737
N1	C3	H8	110.159	N1	C3	H11	113.740
C2	N1	C3	115.471	C2	N1	H7	112.389
C3	N1	H7	113.129	C3	C4	O5	111.987
C3	C4	O6	124.029	C4	C3	H8	107.175
C4	C3	H11	108.301	C4	O5	H13	105.422
O5	C4	O6	123.973	H8	C3	H11	107.494
H9	C2	H10	108.726	H9	C2	H12	108.182
H10	C2	H12	107.861

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/SDD

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	-0.437
2	C	-0.555
3	C	-0.432
4	C	0.263
5	O	-0.423
6	O	-0.255
7	H	0.293
8	H	0.242
9	H	0.205
10	H	0.222
11	H	0.236
12	H	0.232
13	H	0.409

	x	y	z	Total
	-6.251	-1.529	1.628	6.638
CHELPG
AIM
ESP

	x	y	z
x	7.775	-0.523	-0.514
y	-0.523	6.290	0.152
z	-0.514	0.152	5.263

<r²>	205.856
(<r²>)^1/2	14.348

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)