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	hartrees
Energy at 0K	-321.867806
Energy at 298.15K	-321.877600
Nuclear repulsion energy	248.009782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3521	3344	5.92
2	A	3170	3010	12.15
3	A	3146	2987	4.69
4	A	3132	2974	15.75
5	A	3087	2932	13.32
6	A	3046	2893	29.82
7	A	2851	2707	378.61
8	A	1855	1761	348.54
9	A	1584	1504	18.69
10	A	1568	1489	31.78
11	A	1526	1449	102.21
12	A	1502	1426	19.14
13	A	1495	1420	12.23
14	A	1458	1385	283.74
15	A	1355	1287	7.22
16	A	1303	1238	7.57
17	A	1199	1139	19.15
18	A	1189	1130	25.42
19	A	1155	1097	53.79
20	A	1125	1068	22.77
21	A	1098	1042	102.64
22	A	1010	959	5.25
23	A	931	884	6.85
24	A	860	816	42.58
25	A	765	727	35.86
26	A	664	630	9.27
27	A	571	542	4.43
28	A	510	485	4.48
29	A	392	372	44.14
30	A	378	359	3.36
31	A	242	230	0.83
32	A	151	144	1.79
33	A	101	96	5.38

Atom	x (Å)	y (Å)	z (Å)
N1	1.268	-0.126	-0.565
C2	2.005	0.181	0.684
C3	0.072	-0.960	-0.332
C4	-1.093	-0.003	0.017
O5	-0.768	1.269	-0.308
O6	-2.156	-0.362	0.495
H7	1.878	-0.497	-1.294
H8	-0.191	-1.487	-1.255
H9	2.336	-0.720	1.217
H10	2.872	0.802	0.449
H11	0.187	-1.696	0.472
H12	1.335	0.752	1.333
H13	0.196	1.164	-0.677

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4818	1.4774	2.4354	2.4819	3.5923	1.0200	2.1115	2.1604	2.1118	2.1697	2.0919	1.6809
C2	1.4818		2.4644	3.1746	3.1398	4.2006	2.0944	3.3711	1.0982	1.0922	2.6217	1.0934	2.4674
C3	1.4774	2.4644		1.5477	2.3825	2.4502	2.0984	1.0946	2.7540	3.3998	1.0955	2.7019	2.1554
C4	2.4354	3.1746	1.5477		1.3527	1.2192	3.2848	2.1529	3.7030	4.0691	2.1706	2.8633	1.8722
O5	2.4819	3.1398	2.3825	1.3527		2.2871	3.3303	2.9708	3.9896	3.7470	3.2111	2.7174	1.0378
O6	3.5923	4.2006	2.4502	1.2192	2.2871		4.4147	2.8616	4.5636	5.1613	2.6962	3.7593	3.0385
H7	1.0200	2.0944	2.0984	3.2848	3.3303	4.4147		2.2940	2.5622	2.3897	2.7229	2.9585	2.4423
H8	2.1115	3.3711	1.0946	2.1529	2.9708	2.8616	2.2940		3.6172	4.1862	1.7799	3.7468	2.7404
H9	2.1604	1.0982	2.7540	3.7030	3.9896	4.5636	2.5622	3.6172		1.7879	2.4749	1.7834	3.4223
H10	2.1118	1.0922	3.3998	4.0691	3.7470	5.1613	2.3897	4.1862	1.7879		3.6675	1.7738	2.9250
H11	2.1697	2.6217	1.0955	2.1706	3.2111	2.6962	2.7229	1.7799	2.4749	3.6675		2.8374	3.0815
H12	2.0919	1.0934	2.7019	2.8633	2.7174	3.7593	2.9585	3.7468	1.7834	1.7738	2.8374		2.3463
H13	1.6809	2.4674	2.1554	1.8722	1.0378	3.0385	2.4423	2.7404	3.4223	2.9250	3.0815	2.3463

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	112.879	N1	C2	H10	109.322
N1	C2	H12	107.687	N1	C3	C4	107.214
N1	C3	H8	109.458	N1	C3	H11	114.158
C2	N1	C3	112.774	C2	N1	H7	112.367
C3	N1	H7	113.051	C3	C4	O5	110.280
C3	C4	O6	124.215	C4	C3	H8	107.900
C4	C3	H11	109.215	C4	O5	H13	102.307
O5	C4	O6	125.493	H8	C3	H11	108.719
H9	C2	H10	109.421	H9	C2	H12	108.929
H10	C2	H12	108.499

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: mPW1PW91/3-21G*

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	-0.660
2	C	-0.483
3	C	-0.401
4	C	0.678
5	O	-0.596
6	O	-0.498
7	H	0.325
8	H	0.273
9	H	0.218
10	H	0.239
11	H	0.253
12	H	0.251
13	H	0.402

	x	y	z	Total
	5.758	-1.828	-1.332	6.187
CHELPG
AIM
ESP

	x	y	z
x	6.997	0.467	-0.472
y	0.467	5.538	-0.149
z	-0.472	-0.149	4.792

<r²>	170.621
(<r²>)^1/2	13.062

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)