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	hartrees
Energy at 0K	-323.610205
Energy at 298.15K	-323.619741
Nuclear repulsion energy	244.063963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3375	3.00
2	A	3384	3237	329.51
3	A	3152	3015	21.43
4	A	3111	2976	3.88
5	A	3108	2974	34.00
6	A	3059	2926	19.26
7	A	3017	2886	72.50
8	A	1903	1820	348.41
9	A	1541	1475	11.83
10	A	1522	1456	30.02
11	A	1511	1445	19.66
12	A	1496	1432	27.37
13	A	1478	1414	38.08
14	A	1460	1397	355.51
15	A	1357	1298	6.11
16	A	1300	1244	4.19
17	A	1251	1197	15.89
18	A	1193	1142	26.91
19	A	1167	1116	30.35
20	A	1146	1097	9.78
21	A	1019	974	25.31
22	A	987	944	22.02
23	A	930	890	60.23
24	A	889	851	15.94
25	A	792	757	76.73
26	A	650	622	3.35
27	A	577	552	8.70
28	A	477	457	9.89
29	A	383	367	4.54
30	A	290	278	4.90
31	A	207	198	1.93
32	A	141	135	2.62
33	A	77	73	6.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.195	0.241	-0.333
C2	2.520	-0.066	0.197
C3	0.158	-0.732	-0.002
C4	-1.221	-0.060	0.024
O5	-1.150	1.273	0.106
O6	-2.257	-0.678	0.004
H7	1.251	0.341	-1.344
H8	0.111	-1.606	-0.664
H9	2.915	-1.041	-0.130
H10	3.222	0.714	-0.114
H11	0.344	-1.110	1.011
H12	2.479	-0.064	1.291
H13	-0.178	1.468	0.083

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4592	1.4603	2.4615	2.5995	3.5880	1.0174	2.1673	2.1545	2.0923	2.0873	2.0921	1.8875
C2	1.4592		2.4624	3.7454	3.9074	4.8195	2.0371	2.9860	1.1016	1.0942	2.5475	1.0950	3.1053
C3	1.4603	2.4624		1.5339	2.3957	2.4148	2.0366	1.0982	2.7776	3.3899	1.0972	2.7395	2.2262
C4	2.4615	3.7454	1.5339		1.3379	1.2055	2.8537	2.1537	4.2538	4.5123	2.1274	3.9113	1.8513
O5	2.5995	3.9074	2.3957	1.3379		2.2455	2.9551	3.2362	4.6832	4.4126	2.9542	4.0444	0.9915
O6	3.5880	4.8195	2.4148	1.2055	2.2455		3.8931	2.6294	5.1860	5.6536	2.8219	4.9456	2.9885
H7	1.0174	2.0371	2.0366	2.8537	2.9551	3.8931		2.3567	2.4807	2.3528	2.9113	2.9350	2.3115
H8	2.1673	2.9860	1.0982	2.1537	3.2362	2.6294	2.3567		2.9097	3.9194	1.7629	3.4362	3.1763
H9	2.1545	1.1016	2.7776	4.2538	4.6832	5.1860	2.4807	2.9097		1.7817	2.8141	1.7788	3.9879
H10	2.0923	1.0942	3.3899	4.5123	4.4126	5.6536	2.3528	3.9194	1.7817		3.5883	1.7693	3.4876
H11	2.0873	2.5475	1.0972	2.1274	2.9542	2.8219	2.9113	1.7629	2.8141	3.5883		2.3940	2.7888
H12	2.0921	1.0950	2.7395	3.9113	4.0444	4.9456	2.9350	3.4362	1.7788	1.7693	2.3940		3.2960
H13	1.8875	3.1053	2.2262	1.8513	0.9915	2.9885	2.3115	3.1763	3.9879	3.4876	2.7888	3.2960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.830	N1	C2	H10	109.224
N1	C2	H12	109.158	N1	C3	C4	110.564
N1	C3	H8	115.067	N1	C3	H11	108.568
C2	N1	C3	115.007	C2	N1	H7	109.384
C3	N1	H7	109.263	C3	C4	O5	112.888
C3	C4	O6	123.200	C4	C3	H8	108.690
C4	C3	H11	106.733	C4	O5	H13	104.277
O5	C4	O6	123.890	H8	C3	H11	106.838
H9	C2	H10	108.464	H9	C2	H12	108.156
H10	C2	H12	107.841

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3PW91/6-31G*

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	-0.626
2	C	-0.370
3	C	-0.299
4	C	0.603
5	O	-0.584
6	O	-0.465
7	H	0.343
8	H	0.200
9	H	0.167
10	H	0.187
11	H	0.213
12	H	0.190
13	H	0.440

	x	y	z	Total
	5.483	-0.277	-0.623	5.525
CHELPG
AIM
ESP

	x	y	z
x	8.119	0.460	0.023
y	0.460	6.441	0.019
z	0.023	0.019	5.017

<r²>	198.279
(<r²>)^1/2	14.081

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)