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	hartrees
Energy at 0K	-62.931938
Energy at 298.15K	-62.941387
Nuclear repulsion energy	136.296722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3441	0.40
2	A	3259	3176	222.39
3	A	3103	3024	28.34
4	A	3075	2996	14.30
5	A	3057	2979	36.16
6	A	3007	2931	27.15
7	A	2956	2880	84.75
8	A	1726	1682	308.56
9	A	1533	1494	13.06
10	A	1515	1477	15.91
11	A	1493	1455	11.76
12	A	1484	1446	5.15
13	A	1472	1434	3.77
14	A	1351	1317	19.94
15	A	1333	1299	350.38
16	A	1285	1253	7.84
17	A	1180	1149	28.56
18	A	1166	1137	10.51
19	A	1143	1114	39.31
20	A	1121	1093	18.39
21	A	1002	977	14.44
22	A	912	888	6.97
23	A	903	880	145.57
24	A	831	809	43.42
25	A	721	703	42.40
26	A	612	596	14.78
27	A	528	514	8.94
28	A	495	482	4.07
29	A	363	353	2.75
30	A	316	308	24.75
31	A	196	191	1.12
32	A	131	128	0.51
33	A	76	74	5.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.294	-0.045	0.558
C2	-2.151	0.108	-0.651
C3	-0.091	-0.902	0.389
C4	1.127	-0.027	-0.022
O5	0.905	1.321	0.194
O6	2.193	-0.482	-0.470
H7	-1.833	-0.276	1.389
H8	0.162	-1.384	1.342
H9	-2.552	-0.853	-1.016
H10	-2.988	0.775	-0.419
H11	-0.217	-1.695	-0.362
H12	-1.567	0.566	-1.458
H13	-0.039	1.390	0.530

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4900	1.4865	2.4892	2.6135	3.6612	1.0175	2.1272	2.1713	2.1209	2.1754	2.1239	1.9060
C2	1.4900		2.5187	3.3407	3.3947	4.3875	2.1000	3.3977	1.1034	1.0954	2.6604	1.0965	2.7386
C3	1.4865	2.5187		1.5551	2.4441	2.4763	2.1041	1.0975	2.8337	3.4436	1.0994	2.7825	2.2972
C4	2.4892	3.3407	1.5551		1.3839	1.2424	3.2887	2.1521	3.8993	4.2116	2.1688	3.1099	1.9165
O5	2.6135	3.3947	2.4441	1.3839		2.3135	3.3874	3.0308	4.2591	3.9785	3.2661	3.0673	1.0039
O6	3.6612	4.3875	2.4763	1.2424	2.3135		4.4395	2.8678	4.7903	5.3316	2.7000	4.0259	3.0798
H7	1.0175	2.1000	2.1041	3.2887	3.3874	4.4395		2.2821	2.5757	2.3891	2.7740	2.9807	2.5947
H8	2.1272	3.3977	1.0975	2.1521	3.0308	2.8678	2.2821		3.6338	4.2050	1.7732	3.8246	2.8968
H9	2.1713	1.1034	2.8337	3.8993	4.2591	4.7903	2.5757	3.6338		1.7884	2.5672	1.7830	3.7064
H10	2.1209	1.0954	3.4436	4.2116	3.9785	5.3316	2.3891	4.2050	1.7884		3.7135	1.7729	3.1587
H11	2.1754	2.6604	1.0994	2.1688	3.2661	2.7000	2.7740	1.7732	2.5672	3.7135		2.8528	3.2168
H12	2.1239	1.0965	2.7825	3.1099	3.0673	4.0259	2.9807	3.8246	1.7830	1.7729	2.8528		2.6393
H13	1.9060	2.7386	2.2972	1.9165	1.0039	3.0798	2.5947	2.8968	3.7064	3.1587	3.2168	2.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	112.858	N1	C2	H10	109.288
N1	C2	H12	109.465	N1	C3	C4	109.825
N1	C3	H8	109.901	N1	C3	H11	113.701
C2	N1	C3	115.598	C2	N1	H7	112.381
C3	N1	H7	113.001	C3	C4	O5	112.403
C3	C4	O6	124.170	C4	C3	H8	107.187
C4	C3	H11	108.356	C4	O5	H13	105.664
O5	C4	O6	123.415	H8	C3	H11	107.641
H9	C2	H10	108.850	H9	C2	H12	108.291
H10	C2	H12	107.968

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/CEP-121G

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	-0.427
2	C	-0.417
3	C	-0.357
4	C	0.140
5	O	-0.347
6	O	-0.145
7	H	0.289
8	H	0.195
9	H	0.157
10	H	0.174
11	H	0.180
12	H	0.180
13	H	0.379

	x	y	z	Total
	-6.199	-1.453	1.704	6.591
CHELPG
AIM
ESP

	x	y	z
x	8.319	-0.539	-0.434
y	-0.539	6.978	0.258
z	-0.434	0.258	5.876

<r²>	168.582
(<r²>)^1/2	12.984

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)