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	hartrees
Energy at 0K	-321.944001
Energy at 298.15K	-321.953505
Nuclear repulsion energy	242.177628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3429	3309	2.18
2	A	3136	3026	17.95
3	A	3120	3011	7.64
4	A	3100	2992	21.94
5	A	3074	2967	10.89
6	A	3018	2912	39.43
7	A	2843	2743	430.75
8	A	1821	1757	357.06
9	A	1581	1526	9.34
10	A	1562	1507	27.71
11	A	1525	1471	54.31
12	A	1500	1448	29.93
13	A	1496	1443	3.75
14	A	1458	1407	323.11
15	A	1349	1302	3.79
16	A	1298	1253	1.28
17	A	1186	1144	26.15
18	A	1169	1128	9.28
19	A	1136	1096	48.44
20	A	1107	1068	40.65
21	A	1089	1051	86.62
22	A	981	947	21.27
23	A	921	889	10.12
24	A	831	802	17.48
25	A	779	752	71.24
26	A	630	607	7.68
27	A	563	543	6.19
28	A	466	449	7.59
29	A	404	390	13.06
30	A	318	307	9.57
31	A	203	196	0.90
32	A	144	139	1.20
33	A	44	43	5.10

Atom	x (Å)	y (Å)	z (Å)
N1	-1.190	0.170	0.404
C2	-2.491	-0.049	-0.287
C3	-0.114	-0.813	0.085
C4	1.231	-0.039	-0.029
O5	1.013	1.301	-0.080
O6	2.325	-0.582	-0.094
H7	-1.324	0.242	1.418
H8	-0.008	-1.623	0.813
H9	-2.958	-1.014	-0.043
H10	-3.176	0.757	-0.010
H11	-0.324	-1.258	-0.894
H12	-2.323	-0.004	-1.367
H13	-0.017	1.366	0.031

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4894	1.4920	2.4684	2.5231	3.6285	1.0256	2.1863	2.1743	2.1120	2.1151	2.1093	1.7163
C2	1.4894		2.5241	3.7310	3.7610	4.8489	2.0868	3.1386	1.0993	1.0934	2.5545	1.0933	2.8681
C3	1.4920	2.5241		1.5563	2.4014	2.4563	2.0867	1.0943	2.8539	3.4422	1.0952	2.7641	2.1823
C4	2.4684	3.7310	1.5563		1.3582	1.2226	2.9499	2.1808	4.3012	4.4784	2.1567	3.7977	1.8804
O5	2.5231	3.7610	2.4014	1.3582		2.2943	2.9711	3.2235	4.5968	4.2250	2.9996	3.8067	1.0382
O6	3.6285	4.8489	2.4563	1.2226	2.2943		4.0345	2.7112	5.3007	5.6619	2.8481	4.8534	3.0485
H7	1.0256	2.0868	2.0867	2.9499	2.9711	4.0345		2.3614	2.5260	2.3951	2.9316	2.9688	2.2128
H8	2.1863	3.1386	1.0943	2.1808	3.2235	2.7112	2.3614		3.1311	4.0468	1.7734	3.5677	3.0902
H9	2.1743	1.0993	2.8539	4.3012	4.5968	5.3007	2.5260	3.1311		1.7843	2.7791	1.7819	3.7843
H10	2.1120	1.0934	3.4422	4.4784	4.2250	5.6619	2.3951	4.0468	1.7843		3.6020	1.7736	3.2177
H11	2.1151	2.5545	1.0952	2.1567	2.9996	2.8481	2.9316	1.7734	2.7791	3.6020		2.4067	2.7994
H12	2.1093	1.0933	2.7641	3.7977	3.8067	4.8534	2.9688	3.5677	1.7819	1.7736	2.4067		3.0251
H13	1.7163	2.8681	2.1823	1.8804	1.0382	3.0485	2.2128	3.0902	3.7843	3.2177	2.7994	3.0251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.406	N1	C2	H10	108.741
N1	C2	H12	108.539	N1	C3	C4	108.124
N1	C3	H8	114.543	N1	C3	H11	108.706
C2	N1	C3	115.692	C2	N1	H7	110.792
C3	N1	H7	110.596	C3	C4	O5	110.779
C3	C4	O6	123.792	C4	C3	H8	109.484
C4	C3	H11	107.585	C4	O5	H13	102.559
O5	C4	O6	125.410	H8	C3	H11	108.186
H9	C2	H10	108.927	H9	C2	H12	108.715
H10	C2	H12	108.403

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/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	-0.616
2	C	-0.406
3	C	-0.341
4	C	0.649
5	O	-0.573
6	O	-0.484
7	H	0.302
8	H	0.228
9	H	0.191
10	H	0.214
11	H	0.245
12	H	0.218
13	H	0.373

	x	y	z	Total
	-6.086	-1.041	0.865	6.235
CHELPG
AIM
ESP

	x	y	z
x	7.684	-0.559	-0.061
y	-0.559	5.761	0.016
z	-0.061	0.016	4.447

<r²>	201.353
(<r²>)^1/2	14.190

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)