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	hartrees
Energy at 0K	-323.746582
Energy at 298.15K	-323.756145
Nuclear repulsion energy	244.995603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3568	3413	5.29
2	A	3502	3351	347.14
3	A	3144	3008	22.18
4	A	3108	2973	3.45
5	A	3102	2968	32.34
6	A	3058	2926	19.73
7	A	3012	2882	70.83
8	A	1902	1820	385.21
9	A	1525	1459	17.12
10	A	1501	1436	19.39
11	A	1497	1433	18.18
12	A	1478	1414	19.90
13	A	1461	1398	35.96
14	A	1445	1382	349.89
15	A	1349	1291	5.99
16	A	1295	1239	4.25
17	A	1244	1190	17.44
18	A	1193	1142	31.93
19	A	1164	1114	22.71
20	A	1142	1093	10.73
21	A	1013	969	17.68
22	A	987	944	25.30
23	A	915	876	56.83
24	A	894	856	16.81
25	A	784	750	69.64
26	A	654	626	3.19
27	A	583	558	9.12
28	A	483	462	9.96
29	A	380	363	4.87
30	A	289	276	5.77
31	A	206	197	1.90
32	A	138	132	2.53
33	A	72	69	5.97

Atom	x (Å)	y (Å)	z (Å)
N1	1.196	0.231	-0.348
C2	2.507	-0.061	0.213
C3	0.154	-0.731	-0.017
C4	-1.218	-0.059	0.024
O5	-1.144	1.269	0.104
O6	-2.246	-0.671	0.018
H7	1.268	0.319	-1.354
H8	0.095	-1.599	-0.681
H9	2.908	-1.039	-0.086
H10	3.213	0.711	-0.097
H11	0.337	-1.114	0.991
H12	2.447	-0.036	1.303
H13	-0.184	1.463	0.064

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4561	1.4558	2.4591	2.5994	3.5766	1.0125	2.1613	2.1474	2.0887	2.0836	2.0883	1.8947
C2	1.4561		2.4574	3.7298	3.8878	4.7962	2.0336	2.9973	1.0981	1.0907	2.5352	1.0917	3.0963
C3	1.4558	2.4574		1.5280	2.3871	2.4011	2.0326	1.0946	2.7713	3.3824	1.0939	2.7347	2.2210
C4	2.4591	3.7298	1.5280		1.3323	1.1965	2.8676	2.1426	4.2413	4.4988	2.1128	3.8810	1.8405
O5	2.5994	3.8878	2.3871	1.3323		2.2323	2.9744	3.2209	4.6667	4.3977	2.9428	4.0046	0.9809
O6	3.5766	4.7962	2.4011	1.1965	2.2323		3.9002	2.6131	5.1675	5.6323	2.7953	4.9066	2.9679
H7	1.0125	2.0336	2.0326	2.8676	2.9744	3.9002		2.3471	2.4778	2.3483	2.9023	2.9280	2.3294
H8	2.1613	2.9973	1.0946	2.1426	3.2209	2.6131	2.3471		2.9288	3.9239	1.7576	3.4506	3.1633
H9	2.1474	1.0981	2.7713	4.2413	4.6667	5.1675	2.4778	2.9288		1.7760	2.7884	1.7737	3.9797
H10	2.0887	1.0907	3.3824	4.4988	4.3977	5.6323	2.3483	3.9239	1.7760		3.5762	1.7622	3.4830
H11	2.0836	2.5352	1.0939	2.1128	2.9428	2.7953	2.9023	1.7576	2.7884	3.5762		2.3898	2.7882
H12	2.0883	1.0917	2.7347	3.8810	4.0046	4.9066	2.9280	3.4506	1.7737	1.7622	2.3898		3.2715
H13	1.8947	3.0963	2.2210	1.8405	0.9809	2.9679	2.3294	3.1633	3.9797	3.4830	2.7882	3.2715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.695	N1	C2	H10	109.355
N1	C2	H12	109.266	N1	C3	C4	110.987
N1	C3	H8	115.132	N1	C3	H11	108.783
C2	N1	C3	115.108	C2	N1	H7	109.615
C3	N1	H7	109.563	C3	C4	O5	112.970
C3	C4	O6	123.142	C4	C3	H8	108.438
C4	C3	H11	106.201	C4	O5	H13	104.412
O5	C4	O6	123.866	H8	C3	H11	106.854
H9	C2	H10	108.465	H9	C2	H12	108.187
H10	C2	H12	107.701

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	-0.497
2	C	-0.215
3	C	-0.179
4	C	0.352
5	O	-0.301
6	O	-0.348
7	H	0.228
8	H	0.155
9	H	0.117
10	H	0.133
11	H	0.166
12	H	0.137
13	H	0.253

	x	y	z	Total
	5.474	-0.276	-0.621	5.516
CHELPG
AIM
ESP

	x	y	z
x	8.495	0.417	0.032
y	0.417	6.791	0.013
z	0.032	0.013	5.343

<r²>	191.657
(<r²>)^1/2	13.844

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)