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	hartrees
Energy at 0K	-323.679729
Energy at 298.15K	-323.689282
Nuclear repulsion energy	244.977375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3401	1.70
2	A	3490	3346	245.99
3	A	3141	3011	26.90
4	A	3101	2973	9.25
5	A	3098	2970	35.14
6	A	3052	2925	25.39
7	A	3008	2883	76.80
8	A	1899	1820	371.54
9	A	1534	1471	16.53
10	A	1512	1450	19.70
11	A	1505	1443	16.85
12	A	1486	1424	16.03
13	A	1467	1406	15.47
14	A	1442	1382	410.17
15	A	1350	1294	5.56
16	A	1298	1244	5.55
17	A	1236	1185	12.07
18	A	1191	1142	26.08
19	A	1166	1117	27.48
20	A	1141	1094	12.89
21	A	1013	971	20.82
22	A	990	949	23.09
23	A	915	877	66.81
24	A	892	856	17.62
25	A	779	747	80.18
26	A	655	628	3.58
27	A	582	557	8.99
28	A	476	456	9.93
29	A	380	364	3.86
30	A	285	273	3.50
31	A	207	199	1.96
32	A	140	134	2.33
33	A	81	78	6.71

Atom	x (Å)	y (Å)	z (Å)
N1	1.192	0.253	-0.325
C2	2.518	-0.070	0.179
C3	0.163	-0.716	0.020
C4	-1.218	-0.067	0.024
O5	-1.166	1.264	0.110
O6	-2.238	-0.690	-0.016
H7	1.228	0.358	-1.331
H8	0.131	-1.606	-0.617
H9	2.892	-1.045	-0.157
H10	3.223	0.699	-0.136
H11	0.346	-1.065	1.040
H12	2.497	-0.073	1.270
H13	-0.213	1.492	0.107

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4547	1.4548	2.4557	2.6022	3.5703	1.0130	2.1602	2.1457	2.0878	2.0776	2.0860	1.9225
C2	1.4547		2.4468	3.7388	3.9185	4.7997	2.0319	2.9481	1.0976	1.0898	2.5396	1.0908	3.1469
C3	1.4548	2.4468		1.5263	2.3867	2.4014	2.0286	1.0944	2.7543	3.3746	1.0936	2.7244	2.2417
C4	2.4557	3.7388	1.5263		1.3342	1.1961	2.8285	2.1442	4.2287	4.5090	2.1155	3.9182	1.8559
O5	2.6022	3.9185	2.3867	1.3342		2.2321	2.9382	3.2318	4.6768	4.4321	2.9281	4.0679	0.9797
O6	3.5703	4.7997	2.4014	1.1961	2.2321		3.8527	2.6092	5.1440	5.6357	2.8161	4.9448	2.9789
H7	1.0130	2.0319	2.0286	2.8285	2.9382	3.8527		2.3607	2.4732	2.3500	2.9035	2.9261	2.3307
H8	2.1602	2.9481	1.0944	2.1442	3.2318	2.6092	2.3607		2.8551	3.8864	1.7564	3.3926	3.1996
H9	2.1457	1.0976	2.7543	4.2287	4.6768	5.1440	2.4732	2.8551		1.7752	2.8140	1.7715	4.0187
H10	2.0878	1.0898	3.3746	4.5090	4.4321	5.6357	2.3500	3.8864	1.7752		3.5740	1.7606	3.5349
H11	2.0776	2.5396	1.0936	2.1155	2.9281	2.8161	2.9035	1.7564	2.8140	3.5740		2.3801	2.7788
H12	2.0860	1.0908	2.7244	3.9182	4.0679	4.9448	2.9261	3.3926	1.7715	1.7606	2.3801		3.3385
H13	1.9225	3.1469	2.2417	1.8559	0.9797	2.9789	2.3307	3.1996	4.0187	3.5349	2.7788	3.3385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.695	N1	C2	H10	109.439
N1	C2	H12	109.240	N1	C3	C4	110.901
N1	C3	H8	115.135	N1	C3	H11	108.392
C2	N1	C3	114.491	C2	N1	H7	109.553
C3	N1	H7	109.276	C3	C4	O5	112.927
C3	C4	O6	123.334	C4	C3	H8	108.683
C4	C3	H11	106.528	C4	O5	H13	105.639
O5	C4	O6	123.717	H8	C3	H11	106.782
H9	C2	H10	108.501	H9	C2	H12	108.103
H10	C2	H12	107.688

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B1B95/6-311G*

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	-0.596
2	C	-0.522
3	C	-0.442
4	C	0.447
5	O	-0.491
6	O	-0.334
7	H	0.336
8	H	0.245
9	H	0.213
10	H	0.231
11	H	0.261
12	H	0.237
13	H	0.415

	x	y	z	Total
	5.438	-0.211	-0.554	5.471
CHELPG
AIM
ESP

	x	y	z
x	8.383	0.424	0.052
y	0.424	6.779	0.026
z	0.052	0.026	5.278

<r²>	192.112
(<r²>)^1/2	13.860

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)