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	hartrees
Energy at 0K	-323.880285
Energy at 298.15K	-323.889739
HF Energy	-323.880285
Nuclear repulsion energy	243.769585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3522	3390	6.22
2	A	3502	3371	278.04
3	A	3111	2994	21.48
4	A	3074	2959	1.20
5	A	3071	2956	29.64
6	A	3029	2916	22.35
7	A	2984	2873	71.83
8	A	1847	1778	373.82
9	A	1520	1463	12.81
10	A	1499	1443	10.19
11	A	1492	1436	14.32
12	A	1476	1421	4.71
13	A	1461	1406	1.64
14	A	1404	1351	378.06
15	A	1353	1302	8.17
16	A	1292	1243	4.22
17	A	1214	1168	19.12
18	A	1177	1133	14.89
19	A	1150	1107	35.76
20	A	1131	1089	21.84
21	A	1004	966	17.31
22	A	966	930	15.29
23	A	878	845	63.66
24	A	870	838	17.62
25	A	766	738	67.15
26	A	642	618	3.48
27	A	580	558	9.03
28	A	477	460	10.41
29	A	368	355	4.39
30	A	276	265	5.47
31	A	202	194	2.40
32	A	132	127	2.87
33	A	70	67	6.12

Atom	x (Å)	y (Å)	z (Å)
N1	1.211	0.291	-0.280
C2	2.551	-0.085	0.179
C3	0.170	-0.707	-0.021
C4	-1.225	-0.077	0.048
O5	-1.216	1.262	0.112
O6	-2.239	-0.718	-0.011
H7	1.242	0.500	-1.272
H8	0.137	-1.534	-0.735
H9	2.914	-1.024	-0.257
H10	3.256	0.706	-0.071
H11	0.356	-1.144	0.963
H12	2.542	-0.196	1.264
H13	-0.270	1.517	0.029

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4654	1.4651	2.4856	2.6438	3.6048	1.0138	2.1664	2.1515	2.0970	2.0820	2.0955	1.9474
C2	1.4654		2.4688	3.7783	4.0017	4.8352	2.0397	2.9599	1.0965	1.0893	2.5598	1.0902	3.2478
C3	1.4651	2.4688		1.5322	2.4118	2.4090	2.0416	1.0932	2.7724	3.3945	1.0925	2.7454	2.2673
C4	2.4856	3.7783	1.5322		1.3407	1.2012	2.8565	2.1429	4.2570	4.5505	2.1152	3.9601	1.8580
O5	2.6438	4.0017	2.4118	1.3407		2.2324	2.9220	3.2202	4.7352	4.5104	2.9974	4.1928	0.9833
O6	3.6048	4.8352	2.4090	1.2012	2.2324		3.8972	2.6143	5.1679	5.6769	2.8040	4.9754	2.9789
H7	1.0138	2.0397	2.0416	2.8565	2.9220	3.8972		2.3764	2.4790	2.3539	2.9117	2.9328	2.2391
H8	2.1664	2.9599	1.0932	2.1429	3.2202	2.6143	2.3764		2.8637	3.8974	1.7553	3.4010	3.1718
H9	2.1515	1.0965	2.7724	4.2570	4.7352	5.1679	2.4790	2.8637		1.7733	2.8368	1.7707	4.0836
H10	2.0970	1.0893	3.3945	4.5505	4.5104	5.6769	2.3539	3.8974	1.7733		3.5920	1.7622	3.6194
H11	2.0820	2.5598	1.0925	2.1152	2.9974	2.8040	2.9117	1.7553	2.8368	3.5920		2.4015	2.8882
H12	2.0955	1.0902	2.7454	3.9601	4.1928	4.9754	2.9328	3.4010	1.7707	1.7622	2.4015		3.5166
H13	1.9474	3.2478	2.2673	1.8580	0.9833	2.9789	2.2391	3.1718	4.0836	3.6194	2.8882	3.5166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.456	N1	C2	H10	109.454
N1	C2	H12	109.283	N1	C3	C4	112.027
N1	C3	H8	114.953	N1	C3	H11	108.099
C2	N1	C3	114.793	C2	N1	H7	109.361
C3	N1	H7	109.539	C3	C4	O5	114.003
C3	C4	O6	123.149	C4	C3	H8	108.252
C4	C3	H11	106.179	C4	O5	H13	105.124
O5	C4	O6	122.765	H8	C3	H11	106.850
H9	C2	H10	108.444	H9	C2	H12	108.147
H10	C2	H12	107.905

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/Def2TZVPP

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	-0.301
2	C	-0.180
3	C	-0.093
4	C	0.273
5	O	-0.247
6	O	-0.298
7	H	0.138
8	H	0.105
9	H	0.095
10	H	0.104
11	H	0.100
12	H	0.098
13	H	0.205

	x	y	z	Total
	5.423	-0.088	-0.613	5.458
CHELPG
AIM
ESP

	x	y	z
x	9.545	0.336	0.043
y	0.336	7.666	0.021
z	0.043	0.021	6.081

<r²>	194.524
(<r²>)^1/2	13.947

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)