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	hartrees
Energy at 0K	-323.872327
Energy at 298.15K	-323.881782
HF Energy	-323.872327
Nuclear repulsion energy	243.685461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3517	3403	4.77
2	A	3482	3369	285.95
3	A	3106	3005	20.26
4	A	3070	2971	1.06
5	A	3068	2968	27.55
6	A	3026	2928	21.23
7	A	2982	2885	72.09
8	A	1838	1779	392.93
9	A	1519	1470	12.97
10	A	1498	1449	10.04
11	A	1491	1443	13.70
12	A	1475	1427	4.88
13	A	1458	1411	1.68
14	A	1398	1352	369.33
15	A	1351	1308	9.19
16	A	1291	1249	4.13
17	A	1210	1171	19.93
18	A	1175	1137	12.72
19	A	1148	1111	37.50
20	A	1127	1091	25.02
21	A	1003	970	18.13
22	A	963	931	14.97
23	A	876	848	61.97
24	A	868	840	17.53
25	A	766	741	65.55
26	A	639	618	3.38
27	A	579	560	8.91
28	A	477	462	10.47
29	A	367	355	4.40
30	A	276	267	5.69
31	A	202	195	2.24
32	A	130	125	3.22
33	A	65	63	5.81

Atom	x (Å)	y (Å)	z (Å)
N1	1.211	0.279	-0.293
C2	2.556	-0.078	0.157
C3	0.175	-0.696	0.033
C4	-1.226	-0.077	0.028
O5	-1.227	1.259	0.115
O6	-2.231	-0.727	-0.038
H7	1.220	0.451	-1.291
H8	0.154	-1.582	-0.607
H9	2.907	-1.042	-0.232
H10	3.260	0.693	-0.152
H11	0.346	-1.047	1.054
H12	2.572	-0.127	1.246
H13	-0.297	1.547	0.106

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4627	1.4602	2.4838	2.6590	3.5952	1.0124	2.1640	2.1512	2.0948	2.0786	2.0945	2.0096
C2	1.4627		2.4631	3.7843	4.0127	4.8347	2.0397	2.9354	1.0971	1.0891	2.5739	1.0901	3.2836
C3	1.4602	2.4631		1.5317	2.4070	2.4072	2.0400	1.0938	2.7669	3.3884	1.0927	2.7464	2.2929
C4	2.4838	3.7843	1.5317		1.3384	1.1987	2.8287	2.1388	4.2524	4.5550	2.1133	3.9893	1.8721
O5	2.6590	4.0127	2.4070	1.3384		2.2301	2.9359	3.2406	4.7442	4.5304	2.9448	4.1996	0.9738
O6	3.5952	4.8347	2.4072	1.1987	2.2301		3.8558	2.5970	5.1516	5.6726	2.8175	5.0082	2.9882
H7	1.0124	2.0397	2.0400	2.8287	2.9359	3.8558		2.3954	2.4893	2.3483	2.9161	2.9321	2.3350
H8	2.1640	2.9354	1.0938	2.1388	3.2406	2.5970	2.3954		2.8308	3.8771	1.7562	3.3766	3.2406
H9	2.1512	1.0971	2.7669	4.2524	4.7442	5.1516	2.4893	2.8308		1.7726	2.8655	1.7699	4.1330
H10	2.0948	1.0891	3.3884	4.5550	4.5304	5.6726	2.3483	3.8771	1.7726		3.6014	1.7608	3.6667
H11	2.0786	2.5739	1.0927	2.1133	2.9448	2.8175	2.9161	1.7562	2.8655	3.6014		2.4162	2.8352
H12	2.0945	1.0901	2.7464	3.9893	4.1996	5.0082	2.9321	3.3766	1.7699	1.7608	2.4162		3.5122
H13	2.0096	3.2836	2.2929	1.8721	0.9738	2.9882	2.3350	3.2406	4.1330	3.6667	2.8352	3.5122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.594	N1	C2	H10	109.485
N1	C2	H12	109.400	N1	C3	C4	112.215
N1	C3	H8	115.087	N1	C3	H11	108.164
C2	N1	C3	114.856	C2	N1	H7	109.650
C3	N1	H7	109.863	C3	C4	O5	113.828
C3	C4	O6	123.218	C4	C3	H8	107.939
C4	C3	H11	106.057	C4	O5	H13	107.069
O5	C4	O6	122.951	H8	C3	H11	106.875
H9	C2	H10	108.354	H9	C2	H12	108.037
H10	C2	H12	107.804

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYPultrafine/aug-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	-0.637
3	C	-0.045
4	C	0.471
5	O	-0.426
6	O	-0.621
7	H	-0.022
8	H	0.248
9	H	0.225
10	H	0.267
11	H	0.209
12	H	0.296
13	H	0.242

	x	y	z	Total
	5.463	-0.106	-0.632	5.500
CHELPG
AIM
ESP

	x	y	z
x	10.139	0.304	0.062
y	0.304	8.254	0.007
z	0.062	0.007	6.528

<r²>	194.706
(<r²>)^1/2	13.954

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)