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	hartrees
Energy at 0K	-323.624262
Energy at 298.15K	-323.633806
Nuclear repulsion energy	245.144713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3566	3430	2.09
2	A	3235	3112	233.66
3	A	3149	3029	17.20
4	A	3109	2991	7.92
5	A	3102	2985	24.19
6	A	3048	2932	18.79
7	A	3006	2892	67.89
8	A	1796	1728	289.05
9	A	1560	1501	11.00
10	A	1540	1481	17.74
11	A	1516	1458	9.95
12	A	1509	1452	5.61
13	A	1498	1441	2.59
14	A	1380	1328	169.25
15	A	1367	1315	213.05
16	A	1309	1259	6.70
17	A	1202	1157	23.80
18	A	1191	1146	9.82
19	A	1162	1118	38.33
20	A	1137	1094	15.03
21	A	1021	982	17.66
22	A	931	896	14.22
23	A	918	884	136.65
24	A	855	823	35.61
25	A	732	704	45.48
26	A	632	608	18.79
27	A	547	526	8.83
28	A	513	493	4.03
29	A	375	360	3.30
30	A	330	318	27.51
31	A	206	198	0.98
32	A	136	131	0.54
33	A	84	81	5.77

Atom	x (Å)	y (Å)	z (Å)
N1	1.285	-0.072	-0.555
C2	2.118	0.128	0.646
C3	0.084	-0.903	-0.369
C4	-1.113	-0.021	0.022
O5	-0.888	1.305	-0.213
O6	-2.167	-0.463	0.471
H7	1.829	-0.328	-1.372
H8	-0.167	-1.403	-1.312
H9	2.501	-0.814	1.068
H10	2.966	0.772	0.396
H11	0.204	-1.684	0.394
H12	1.526	0.632	1.416
H13	0.051	1.364	-0.562

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4754	1.4721	2.4663	2.5945	3.6225	1.0145	2.1100	2.1599	2.1074	2.1602	2.1071	1.8928
C2	1.4754		2.4963	3.2939	3.3403	4.3297	2.0888	3.3762	1.1013	1.0931	2.6477	1.0947	2.6941
C3	1.4721	2.4963		1.5372	2.4175	2.4432	2.0927	1.0959	2.8132	3.4196	1.0983	2.7615	2.2753
C4	2.4663	3.2939	1.5372		1.3653	1.2285	3.2695	2.1404	3.8444	4.1713	2.1534	3.0553	1.9007
O5	2.5945	3.3403	2.4175	1.3653		2.2868	3.3750	3.0096	4.1968	3.9373	3.2393	2.9889	1.0031
O6	3.6225	4.3297	2.4432	1.2285	2.2868		4.4027	2.8394	4.7192	5.2798	2.6686	3.9668	3.0535
H7	1.0145	2.0888	2.0927	3.2695	3.3750	4.4027		2.2676	2.5771	2.3723	2.7557	2.9645	2.5848
H8	2.1100	3.3762	1.0959	2.1404	3.0096	2.8394	2.2676		3.6233	4.1784	1.7679	3.8015	2.8748
H9	2.1599	1.1013	2.8132	3.8444	4.1968	4.7192	2.5771	3.6233		1.7843	2.5466	1.7786	3.6608
H10	2.1074	1.0931	3.4196	4.1713	3.9373	5.2798	2.3723	4.1784	1.7843		3.6953	1.7698	3.1244
H11	2.1602	2.6477	1.0983	2.1534	3.2393	2.6686	2.7557	1.7679	2.5466	3.6953		2.8563	3.1976
H12	2.1071	1.0947	2.7615	3.0553	2.9889	3.9668	2.9645	3.8015	1.7786	1.7698	2.8563		2.5735
H13	1.8928	2.6941	2.2753	1.9007	1.0031	3.0535	2.5848	2.8748	3.6608	3.1244	3.1976	2.5735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.114	N1	C2	H10	109.369
N1	C2	H12	109.252	N1	C3	C4	110.059
N1	C3	H8	109.635	N1	C3	H11	113.577
C2	N1	C3	115.756	C2	N1	H7	112.740
C3	N1	H7	113.336	C3	C4	O5	112.658
C3	C4	O6	123.723	C4	C3	H8	107.573
C4	C3	H11	108.435	C4	O5	H13	105.724
O5	C4	O6	123.602	H8	C3	H11	107.358
H9	C2	H10	108.808	H9	C2	H12	108.179
H10	C2	H12	107.988

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/6-31G

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	-0.628
2	C	-0.263
3	C	-0.213
4	C	0.524
5	O	-0.555
6	O	-0.411
7	H	0.306
8	H	0.189
9	H	0.142
10	H	0.160
11	H	0.176
12	H	0.170
13	H	0.404

	x	y	z	Total
	5.881	-1.379	-1.632	6.257
CHELPG
AIM
ESP

	x	y	z
x	7.551	0.595	-0.464
y	0.595	6.159	-0.230
z	-0.464	-0.230	5.197

<r²>	203.841
(<r²>)^1/2	14.277

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)