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	hartrees
Energy at 0K	-321.830292
Energy at 298.15K	-321.840035
Nuclear repulsion energy	247.319851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3352	4.42
2	A	3151	3023	12.57
3	A	3128	3001	5.35
4	A	3114	2988	16.45
5	A	3071	2946	13.61
6	A	3028	2905	32.20
7	A	2784	2671	382.66
8	A	1834	1760	351.07
9	A	1575	1511	19.31
10	A	1560	1497	32.99
11	A	1519	1457	115.26
12	A	1494	1433	22.08
13	A	1486	1426	10.72
14	A	1452	1393	261.40
15	A	1344	1290	7.23
16	A	1294	1241	7.34
17	A	1186	1138	13.89
18	A	1182	1134	28.84
19	A	1143	1096	57.94
20	A	1114	1069	50.60
21	A	1099	1055	65.97
22	A	1002	961	5.40
23	A	921	884	6.55
24	A	850	816	42.69
25	A	759	728	33.85
26	A	659	632	8.63
27	A	566	543	3.90
28	A	505	485	4.81
29	A	390	374	45.49
30	A	375	360	3.08
31	A	238	229	0.84
32	A	147	141	1.31
33	A	97	93	5.64

Atom	x (Å)	y (Å)	z (Å)
N1	1.269	-0.116	-0.566
C2	2.022	0.171	0.681
C3	0.071	-0.958	-0.336
C4	-1.100	-0.003	0.019
O5	-0.774	1.275	-0.297
O6	-2.166	-0.369	0.491
H7	1.872	-0.476	-1.308
H8	-0.189	-1.481	-1.263
H9	2.364	-0.740	1.194
H10	2.885	0.800	0.445
H11	0.191	-1.698	0.465
H12	1.358	0.728	1.351
H13	0.198	1.165	-0.661

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4852	1.4815	2.4423	2.4853	3.6023	1.0219	2.1156	2.1649	2.1153	2.1740	2.0960	1.6720
C2	1.4852		2.4724	3.1964	3.1610	4.2271	2.0971	3.3763	1.0998	1.0939	2.6252	1.0948	2.4732
C3	1.4815	2.4724		1.5523	2.3873	2.4568	2.1020	1.0961	2.7643	3.4083	1.0969	2.7094	2.1514
C4	2.4423	3.1964	1.5523		1.3559	1.2218	3.2889	2.1579	3.7311	4.0875	2.1770	2.8900	1.8741
O5	2.4853	3.1610	2.3873	1.3559		2.2934	3.3298	2.9781	4.0156	3.7633	3.2168	2.7495	1.0437
O6	3.6023	4.2271	2.4568	1.2218	2.2934		4.4217	2.8667	4.5989	5.1848	2.7062	3.7900	3.0445
H7	1.0219	2.0971	2.1020	3.2889	3.3298	4.4217		2.2938	2.5633	2.3934	2.7312	2.9632	2.4320
H8	2.1156	3.3763	1.0961	2.1579	2.9781	2.8667	2.2938		3.6198	4.1922	1.7821	3.7557	2.7417
H9	2.1649	1.0998	2.7643	3.7311	4.0156	4.5989	2.5633	3.6198		1.7905	2.4836	1.7860	3.4293
H10	2.1153	1.0939	3.4083	4.0875	3.7633	5.1848	2.3934	4.1922	1.7905		3.6740	1.7763	2.9284
H11	2.1740	2.6252	1.0969	2.1770	3.2168	2.7062	2.7312	1.7821	2.4836	3.6740		2.8340	3.0765
H12	2.0960	1.0948	2.7094	2.8900	2.7495	3.7900	2.9632	3.7557	1.7860	1.7763	2.8340		2.3629
H13	1.6720	2.4732	2.1514	1.8741	1.0437	3.0445	2.4320	2.7417	3.4293	2.9284	3.0765	2.3629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	112.906	N1	C2	H10	109.270
N1	C2	H12	107.701	N1	C3	C4	107.209
N1	C3	H8	109.414	N1	C3	H11	114.126
C2	N1	C3	112.902	C2	N1	H7	112.216
C3	N1	H7	112.926	C3	C4	O5	110.166
C3	C4	O6	124.226	C4	C3	H8	107.896
C4	C3	H11	109.316	C4	O5	H13	101.921
O5	C4	O6	125.595	H8	C3	H11	108.706
H9	C2	H10	109.413	H9	C2	H12	108.941
H10	C2	H12	108.507

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/3-21G*

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	-0.647
2	C	-0.478
3	C	-0.395
4	C	0.662
5	O	-0.585
6	O	-0.491
7	H	0.322
8	H	0.268
9	H	0.215
10	H	0.236
11	H	0.249
12	H	0.248
13	H	0.396

	x	y	z	Total
	5.775	-1.806	-1.338	6.197
CHELPG
AIM
ESP

	x	y	z
x	7.090	0.465	-0.467
y	0.465	5.599	-0.148
z	-0.467	-0.148	4.823

<r²>	200.107
(<r²>)^1/2	14.146

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)