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	hartrees
Energy at 0K	-323.598784
Energy at 298.15K	-323.608307
Nuclear repulsion energy	244.542378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3357	3.04
2	A	3438	3264	302.02
3	A	3162	3002	21.23
4	A	3120	2962	14.97
5	A	3115	2957	23.59
6	A	3066	2911	18.31
7	A	3027	2874	69.02
8	A	1915	1818	345.44
9	A	1541	1463	11.16
10	A	1521	1444	24.51
11	A	1509	1432	19.16
12	A	1494	1418	17.00
13	A	1476	1401	27.37
14	A	1455	1381	391.50
15	A	1354	1286	8.11
16	A	1298	1232	4.28
17	A	1256	1192	10.61
18	A	1198	1137	31.47
19	A	1168	1109	24.08
20	A	1145	1087	9.57
21	A	1015	963	17.62
22	A	994	943	24.17
23	A	915	869	65.55
24	A	895	850	14.93
25	A	783	743	78.99
26	A	651	618	3.40
27	A	577	548	9.05
28	A	475	451	9.94
29	A	381	361	4.35
30	A	286	272	3.93
31	A	207	197	1.90
32	A	139	132	2.57
33	A	79	75	6.62

Atom	x (Å)	y (Å)	z (Å)
N1	1.193	0.251	-0.324
C2	2.520	-0.070	0.180
C3	0.163	-0.720	0.018
C4	-1.218	-0.064	0.023
O5	-1.163	1.268	0.110
O6	-2.245	-0.689	-0.014
H7	1.232	0.355	-1.334
H8	0.127	-1.608	-0.623
H9	2.901	-1.044	-0.160
H10	3.223	0.706	-0.132
H11	0.348	-1.072	1.039
H12	2.494	-0.079	1.273
H13	-0.199	1.479	0.103

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4557	1.4559	2.4559	2.6027	3.5775	1.0161	2.1639	2.1498	2.0889	2.0794	2.0865	1.9040
C2	1.4557		2.4502	3.7413	3.9195	4.8091	2.0332	2.9564	1.0997	1.0922	2.5419	1.0932	3.1298
C3	1.4559	2.4502		1.5289	2.3913	2.4085	2.0314	1.0965	2.7631	3.3786	1.0958	2.7240	2.2296
C4	2.4559	3.7413	1.5289		1.3357	1.2031	2.8317	2.1472	4.2381	4.5094	2.1217	3.9170	1.8506
O5	2.6027	3.9195	2.3913	1.3357		2.2397	2.9418	3.2362	4.6837	4.4284	2.9367	4.0674	0.9876
O6	3.5775	4.8091	2.4085	1.2031	2.2397		3.8627	2.6152	5.1605	5.6439	2.8247	4.9488	2.9836
H7	1.0161	2.0332	2.0314	2.8317	2.9418	3.8627		2.3624	2.4743	2.3517	2.9072	2.9291	2.3176
H8	2.1639	2.9564	1.0965	2.1472	3.2362	2.6152	2.3624		2.8691	3.8961	1.7607	3.3973	3.1876
H9	2.1498	1.0997	2.7631	4.2381	4.6837	5.1605	2.4743	2.8691		1.7789	2.8213	1.7754	4.0050
H10	2.0889	1.0922	3.3786	4.5094	4.4284	5.6439	2.3517	3.8961	1.7789		3.5774	1.7666	3.5152
H11	2.0794	2.5419	1.0958	2.1217	2.9367	2.8247	2.9072	1.7607	2.8213	3.5774		2.3769	2.7721
H12	2.0865	1.0932	2.7240	3.9170	4.0674	4.9488	2.9291	3.3973	1.7754	1.7666	2.3769		3.3237
H13	1.9040	3.1298	2.2296	1.8506	0.9876	2.9836	2.3176	3.1876	4.0050	3.5152	2.7721	3.3237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.826	N1	C2	H10	109.311
N1	C2	H12	109.061	N1	C3	C4	110.704
N1	C3	H8	115.219	N1	C3	H11	108.328
C2	N1	C3	114.605	C2	N1	H7	109.396
C3	N1	H7	109.226	C3	C4	O5	113.017
C3	C4	O6	123.224	C4	C3	H8	108.624
C4	C3	H11	106.706	C4	O5	H13	104.614
O5	C4	O6	123.734	H8	C3	H11	106.861
H9	C2	H10	108.495	H9	C2	H12	108.110
H10	C2	H12	107.871

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B1B95/6-31G*

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	-0.623
2	C	-0.346
3	C	-0.281
4	C	0.591
5	O	-0.581
6	O	-0.459
7	H	0.338
8	H	0.193
9	H	0.159
10	H	0.180
11	H	0.206
12	H	0.182
13	H	0.439

	x	y	z	Total
	5.398	-0.207	-0.564	5.431
CHELPG
AIM
ESP

	x	y	z
x	8.077	0.467	0.039
y	0.467	6.417	0.021
z	0.039	0.021	5.006

<r²>	196.723
(<r²>)^1/2	14.026

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)