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	hartrees
Energy at 0K	-323.730176
Energy at 298.15K	-323.739767
Nuclear repulsion energy	244.965674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3402	1.98
2	A	3491	3332	261.49
3	A	3149	3006	26.47
4	A	3111	2969	1.39
5	A	3108	2966	41.33
6	A	3062	2922	24.72
7	A	3017	2879	75.85
8	A	1906	1819	380.31
9	A	1543	1473	18.50
10	A	1520	1451	20.89
11	A	1516	1447	18.12
12	A	1495	1427	25.31
13	A	1476	1409	29.45
14	A	1457	1391	383.77
15	A	1361	1299	5.06
16	A	1308	1248	5.47
17	A	1245	1188	14.97
18	A	1199	1144	25.05
19	A	1174	1120	28.55
20	A	1150	1098	13.31
21	A	1022	975	25.13
22	A	995	949	22.89
23	A	928	885	64.45
24	A	897	856	18.14
25	A	790	754	79.90
26	A	660	630	3.55
27	A	587	560	9.17
28	A	482	460	10.16
29	A	384	367	4.04
30	A	289	276	4.15
31	A	209	199	2.01
32	A	141	135	2.41
33	A	79	75	6.63

Atom	x (Å)	y (Å)	z (Å)
N1	1.193	0.245	-0.330
C2	2.515	-0.067	0.191
C3	0.160	-0.723	0.006
C4	-1.219	-0.064	0.024
O5	-1.157	1.265	0.108
O6	-2.242	-0.682	-0.004
H7	1.240	0.350	-1.336
H8	0.119	-1.602	-0.645
H9	2.899	-1.042	-0.137
H10	3.219	0.704	-0.123
H11	0.342	-1.090	1.020
H12	2.484	-0.063	1.281
H13	-0.202	1.484	0.093

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4549	1.4556	2.4569	2.5984	3.5729	1.0125	2.1601	2.1461	2.0878	2.0812	2.0878	1.9129
C2	1.4549		2.4522	3.7374	3.9068	4.8007	2.0320	2.9658	1.0980	1.0905	2.5415	1.0913	3.1302
C3	1.4556	2.4522		1.5279	2.3866	2.4019	2.0299	1.0948	2.7617	3.3787	1.0939	2.7325	2.2386
C4	2.4569	3.7374	1.5279		1.3329	1.1960	2.8404	2.1461	4.2354	4.5061	2.1167	3.9104	1.8534
O5	2.5984	3.9068	2.3866	1.3329		2.2320	2.9443	3.2277	4.6724	4.4175	2.9368	4.0490	0.9797
O6	3.5729	4.8007	2.4019	1.1960	2.2320		3.8689	2.6144	5.1554	5.6356	2.8089	4.9367	2.9774
H7	1.0125	2.0320	2.0299	2.8404	2.9443	3.8689		2.3548	2.4751	2.3477	2.9040	2.9271	2.3257
H8	2.1601	2.9658	1.0948	2.1461	3.2277	2.6144	2.3548		2.8808	3.8990	1.7565	3.4168	3.1900
H9	2.1461	1.0980	2.7617	4.2354	4.6724	5.1554	2.4751	2.8808		1.7758	2.8074	1.7728	4.0065
H10	2.0878	1.0905	3.3787	4.5061	4.4175	5.6356	2.3477	3.8990	1.7758		3.5788	1.7612	3.5153
H11	2.0812	2.5415	1.0939	2.1167	2.9368	2.8089	2.9040	1.7565	2.8074	3.5788		2.3904	2.7900
H12	2.0878	1.0913	2.7325	3.9104	4.0490	4.9367	2.9271	3.4168	1.7728	1.7612	2.3904		3.3198
H13	1.9129	3.1302	2.2386	1.8534	0.9797	2.9774	2.3257	3.1900	4.0065	3.5153	2.7900	3.3198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.683	N1	C2	H10	109.378
N1	C2	H12	109.331	N1	C3	C4	110.852
N1	C3	H8	115.033	N1	C3	H11	108.609
C2	N1	C3	114.820	C2	N1	H7	109.571
C3	N1	H7	109.347	C3	C4	O5	112.894
C3	C4	O6	123.262	C4	C3	H8	108.697
C4	C3	H11	106.499	C4	O5	H13	105.514
O5	C4	O6	123.823	H8	C3	H11	106.737
H9	C2	H10	108.469	H9	C2	H12	108.147
H10	C2	H12	107.657

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: mPW1PW91/6-311G*

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	-0.615
2	C	-0.525
3	C	-0.436
4	C	0.462
5	O	-0.500
6	O	-0.347
7	H	0.340
8	H	0.248
9	H	0.217
10	H	0.234
11	H	0.263
12	H	0.240
13	H	0.419

	x	y	z	Total
	5.518	-0.252	-0.595	5.556
CHELPG
AIM
ESP

	x	y	z
x	8.315	0.426	0.041
y	0.426	6.723	0.021
z	0.041	0.021	5.242

<r²>	197.603
(<r²>)^1/2	14.057

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)