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	hartrees
Energy at 0K	-323.683351
Energy at 298.15K	-323.692893
Nuclear repulsion energy	244.947761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3575	3413	5.44
2	A	3503	3344	320.93
3	A	3153	3010	17.94
4	A	3112	2971	0.50
5	A	3109	2968	31.58
6	A	3060	2921	17.79
7	A	3019	2882	63.23
8	A	1913	1826	348.97
9	A	1522	1453	12.58
10	A	1500	1432	22.66
11	A	1493	1426	16.09
12	A	1477	1410	18.77
13	A	1460	1394	35.63
14	A	1444	1379	337.99
15	A	1347	1286	8.87
16	A	1294	1235	4.08
17	A	1249	1192	12.51
18	A	1199	1144	34.05
19	A	1165	1112	20.62
20	A	1144	1092	8.76
21	A	1013	967	12.62
22	A	992	947	24.40
23	A	915	874	49.77
24	A	895	854	14.67
25	A	783	747	68.51
26	A	651	621	3.51
27	A	586	559	7.69
28	A	479	458	9.98
29	A	377	360	5.48
30	A	281	269	5.38
31	A	204	195	2.31
32	A	139	133	2.47
33	A	77	73	6.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.194	0.247	-0.327
C2	2.515	-0.068	0.193
C3	0.160	-0.722	-0.001
C4	-1.220	-0.063	0.024
O5	-1.157	1.265	0.108
O6	-2.244	-0.681	-0.000
H7	1.245	0.362	-1.332
H8	0.117	-1.596	-0.661
H9	2.903	-1.040	-0.143
H10	3.220	0.708	-0.113
H11	0.342	-1.100	1.011
H12	2.481	-0.077	1.285
H13	-0.196	1.463	0.085

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4543	1.4545	2.4590	2.5987	3.5769	1.0123	2.1616	2.1476	2.0888	2.0811	2.0879	1.8925
C2	1.4543		2.4520	3.7389	3.9077	4.8031	2.0302	2.9695	1.0992	1.0919	2.5410	1.0931	3.1161
C3	1.4545	2.4520		1.5295	2.3867	2.4051	2.0303	1.0959	2.7651	3.3796	1.0952	2.7303	2.2160
C4	2.4590	3.7389	1.5295		1.3322	1.1970	2.8449	2.1461	4.2406	4.5085	2.1186	3.9093	1.8385
O5	2.5987	3.9077	2.3867	1.3322		2.2320	2.9426	3.2251	4.6758	4.4181	2.9421	4.0520	0.9811
O6	3.5769	4.8031	2.4051	1.1970	2.2320		3.8779	2.6171	5.1624	5.6397	2.8086	4.9338	2.9665
H7	1.0123	2.0302	2.0303	2.8449	2.9426	3.8779		2.3577	2.4753	2.3467	2.9049	2.9269	2.3015
H8	2.1616	2.9695	1.0959	2.1461	3.2251	2.6171	2.3577		2.8885	3.9043	1.7579	3.4180	3.1646
H9	2.1476	1.0992	2.7651	4.2406	4.6758	5.1624	2.4753	2.8885		1.7767	2.8097	1.7738	3.9908
H10	2.0888	1.0919	3.3796	4.5085	4.4181	5.6397	2.3467	3.9043	1.7767		3.5797	1.7657	3.5048
H11	2.0811	2.5410	1.0952	2.1186	2.9421	2.8086	2.9049	1.7579	2.8097	3.5797		2.3862	2.7781
H12	2.0879	1.0931	2.7303	3.9093	4.0520	4.9338	2.9269	3.4180	1.7738	1.7657	2.3862		3.3136
H13	1.8925	3.1161	2.2160	1.8385	0.9811	2.9665	2.3015	3.1646	3.9908	3.5048	2.7781	3.3136

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.781	N1	C2	H10	109.416
N1	C2	H12	109.276	N1	C3	C4	110.963
N1	C3	H8	115.169	N1	C3	H11	108.592
C2	N1	C3	114.906	C2	N1	H7	109.483
C3	N1	H7	109.474	C3	C4	O5	112.843
C3	C4	O6	123.336	C4	C3	H8	108.529
C4	C3	H11	106.462	C4	O5	H13	104.237
O5	C4	O6	123.802	H8	C3	H11	106.695
H9	C2	H10	108.361	H9	C2	H12	108.017
H10	C2	H12	107.817

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.380
2	C	-0.376
3	C	-0.324
4	C	0.447
5	O	-0.393
6	O	-0.359
7	H	0.266
8	H	0.162
9	H	0.140
10	H	0.159
11	H	0.174
12	H	0.162
13	H	0.322

	x	y	z	Total
	5.230	-0.120	-0.590	5.264
CHELPG
AIM
ESP

	x	y	z
x	8.521	0.366	0.038
y	0.366	6.689	0.009
z	0.038	0.009	5.381

<r²>	191.649
(<r²>)^1/2	13.844

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)