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	hartrees
Energy at 0K	-321.809843
Energy at 298.15K	-321.819369
Nuclear repulsion energy	243.538668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3324	5.10
2	A	3161	3024	15.45
3	A	3143	3007	6.36
4	A	3123	2988	20.87
5	A	3092	2958	7.55
6	A	3037	2905	35.56
7	A	2841	2718	461.87
8	A	1842	1762	373.26
9	A	1577	1508	10.86
10	A	1558	1490	33.83
11	A	1519	1453	80.63
12	A	1497	1433	25.71
13	A	1489	1425	4.31
14	A	1457	1394	336.31
15	A	1345	1287	4.17
16	A	1298	1242	1.02
17	A	1197	1145	31.18
18	A	1173	1122	15.01
19	A	1144	1095	52.12
20	A	1133	1083	22.51
21	A	1100	1052	90.77
22	A	984	942	17.65
23	A	934	894	12.21
24	A	845	808	14.20
25	A	781	747	79.10
26	A	634	606	8.32
27	A	562	538	6.16
28	A	467	447	6.45
29	A	413	395	15.54
30	A	325	311	8.79
31	A	205	196	0.74
32	A	144	138	1.10
33	A	36	35	5.12

Atom	x (Å)	y (Å)	z (Å)
N1	-1.182	0.162	0.412
C2	-2.465	-0.048	-0.296
C3	-0.112	-0.813	0.093
C4	1.221	-0.035	-0.029
O5	0.993	1.295	-0.076
O6	2.315	-0.571	-0.103
H7	-1.324	0.231	1.423
H8	0.000	-1.621	0.820
H9	-2.935	-1.013	-0.068
H10	-3.154	0.755	-0.026
H11	-0.324	-1.258	-0.884
H12	-2.279	0.006	-1.371
H13	-0.037	1.348	0.042

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4803	1.4821	2.4515	2.5002	3.6097	1.0228	2.1776	2.1642	2.1050	2.1057	2.0995	1.6893
C2	1.4803		2.5043	3.6959	3.7156	4.8121	2.0816	3.1299	1.0975	1.0918	2.5288	1.0920	2.8206
C3	1.4821	2.5043		1.5484	2.3852	2.4468	2.0801	1.0928	2.8347	3.4238	1.0943	2.7400	2.1621
C4	2.4515	3.6959	1.5484		1.3500	1.2197	2.9425	2.1737	4.2702	4.4457	2.1483	3.7491	1.8711
O5	2.5002	3.7156	2.3852	1.3500		2.2862	2.9574	3.2071	4.5556	4.1815	2.9839	3.7475	1.0380
O6	3.6097	4.8121	2.4468	1.2197	2.2862		4.0264	2.7037	5.2688	5.6274	2.8367	4.8006	3.0384
H7	1.0228	2.0816	2.0801	2.9425	2.9574	4.0264		2.3550	2.5225	2.3919	2.9222	2.9609	2.1933
H8	2.1776	3.1299	1.0928	2.1737	3.2071	2.7037	2.3550		3.1264	4.0383	1.7718	3.5552	3.0687
H9	2.1642	1.0975	2.8347	4.2702	4.5556	5.2688	2.5225	3.1264		1.7820	2.7470	1.7794	3.7393
H10	2.1050	1.0918	3.4238	4.4457	4.1815	5.6274	2.3919	4.0383	1.7820		3.5773	1.7705	3.1729
H11	2.1057	2.5288	1.0943	2.1483	2.9839	2.8367	2.9222	1.7718	2.7470	3.5773		2.3786	2.7804
H12	2.0995	1.0920	2.7400	3.7491	3.7475	4.8006	2.9609	3.5552	1.7794	1.7705	2.3786		2.9705
H13	1.6893	2.8206	2.1621	1.8711	1.0380	3.0384	2.1933	3.0687	3.7393	3.1729	2.7804	2.9705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.350	N1	C2	H10	108.909
N1	C2	H12	108.461	N1	C3	C4	107.971
N1	C3	H8	114.649	N1	C3	H11	108.699
C2	N1	C3	115.417	C2	N1	H7	111.213
C3	N1	H7	110.957	C3	C4	O5	110.577
C3	C4	O6	123.812	C4	C3	H8	109.568
C4	C3	H11	107.518	C4	O5	H13	102.382
O5	C4	O6	125.591	H8	C3	H11	108.212
H9	C2	H10	108.966	H9	C2	H12	108.713
H10	C2	H12	108.328

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B1B95/3-21G

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	-0.649
2	C	-0.450
3	C	-0.382
4	C	0.655
5	O	-0.586
6	O	-0.490
7	H	0.319
8	H	0.251
9	H	0.209
10	H	0.232
11	H	0.265
12	H	0.235
13	H	0.390

	x	y	z	Total
	-6.204	-1.094	0.897	6.364
CHELPG
AIM
ESP

	x	y	z
x	7.577	-0.561	-0.066
y	-0.561	5.713	0.016
z	-0.066	0.016	4.426

<r²>	190.081
(<r²>)^1/2	13.787

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)