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	hartrees
Energy at 0K	-323.654060
Energy at 298.15K	-323.663404
Nuclear repulsion energy	241.436960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3403	3384	0.80
2	A	3259	3241	299.92
3	A	3039	3022	22.16
4	A	2999	2982	19.26
5	A	2995	2978	16.81
6	A	2947	2931	26.83
7	A	2908	2892	76.08
8	A	1800	1791	296.14
9	A	1478	1470	6.78
10	A	1458	1450	16.12
11	A	1446	1438	11.79
12	A	1432	1424	7.15
13	A	1419	1411	4.61
14	A	1384	1376	313.17
15	A	1301	1293	4.90
16	A	1248	1241	3.98
17	A	1166	1160	21.96
18	A	1130	1124	9.62
19	A	1104	1098	38.06
20	A	1085	1079	27.68
21	A	977	972	20.18
22	A	928	923	9.08
23	A	889	884	48.28
24	A	831	827	15.04
25	A	755	751	57.68
26	A	619	615	3.20
27	A	557	554	6.03
28	A	455	453	8.74
29	A	363	361	4.56
30	A	271	269	4.74
31	A	199	198	2.21
32	A	137	137	2.12
33	A	76	75	5.76

Atom	x (Å)	y (Å)	z (Å)
N1	1.210	0.254	-0.324
C2	2.557	-0.069	0.188
C3	0.162	-0.736	0.007
C4	-1.238	-0.069	0.024
O5	-1.175	1.286	0.110
O6	-2.278	-0.690	-0.006
H7	1.257	0.363	-1.341
H8	0.124	-1.617	-0.658
H9	2.947	-1.047	-0.159
H10	3.260	0.717	-0.125
H11	0.351	-1.111	1.027
H12	2.530	-0.084	1.289
H13	-0.196	1.480	0.090

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4771	1.4791	2.4940	2.6343	3.6280	1.0237	2.1885	2.1761	2.1115	2.1038	2.1115	1.9116
C2	1.4771		2.4930	3.7991	3.9709	4.8792	2.0533	3.0049	1.1081	1.1002	2.5795	1.1012	3.1612
C3	1.4791	2.4930		1.5510	2.4253	2.4406	2.0552	1.1045	2.8073	3.4248	1.1033	2.7705	2.2463
C4	2.4940	3.7991	1.5510		1.3585	1.2121	2.8770	2.1725	4.3018	4.5693	2.1495	3.9747	1.8680
O5	2.6343	3.9709	2.4253	1.3585		2.2665	2.9781	3.2714	4.7433	4.4776	2.9860	4.1217	0.9975
O6	3.6280	4.8792	2.4406	1.2121	2.2665		3.9234	2.6566	5.2395	5.7161	2.8564	5.0161	3.0094
H7	1.0237	2.0533	2.0552	2.8770	2.9781	3.9234		2.3810	2.4979	2.3702	2.9325	2.9558	2.3259
H8	2.1885	3.0049	1.1045	2.1725	3.2714	2.6566	2.3810		2.9222	3.9452	1.7734	3.4533	3.2025
H9	2.1761	1.1081	2.8073	4.3018	4.7433	5.2395	2.4979	2.9222		1.7915	2.8540	1.7882	4.0408
H10	2.1115	1.1002	3.4248	4.5693	4.4776	5.7161	2.3702	3.9452	1.7915		3.6235	1.7817	3.5468
H11	2.1038	2.5795	1.1033	2.1495	2.9860	2.8564	2.9325	1.7734	2.8540	3.6235		2.4225	2.8097
H12	2.1115	1.1012	2.7705	3.9747	4.1217	5.0161	2.9558	3.4533	1.7882	1.7817	2.4225		3.3639
H13	1.9116	3.1612	2.2463	1.8680	0.9975	3.0094	2.3259	3.2025	4.0408	3.5468	2.8097	3.3639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.882	N1	C2	H10	109.143
N1	C2	H12	109.088	N1	C3	C4	110.769
N1	C3	H8	115.017	N1	C3	H11	108.233
C2	N1	C3	114.983	C2	N1	H7	109.030
C3	N1	H7	109.042	C3	C4	O5	112.772
C3	C4	O6	123.617	C4	C3	H8	108.626
C4	C3	H11	106.950	C4	O5	H13	103.847
O5	C4	O6	123.592	H8	C3	H11	106.881
H9	C2	H10	108.437	H9	C2	H12	108.073
H10	C2	H12	108.064

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.242
2	C	-0.299
3	C	-0.281
4	C	0.356
5	O	-0.314
6	O	-0.297
7	H	0.220
8	H	0.115
9	H	0.102
10	H	0.117
11	H	0.129
12	H	0.125
13	H	0.271

	x	y	z	Total
	5.041	-0.133	-0.566	5.074
CHELPG
AIM
ESP

	x	y	z
x	9.156	0.342	0.033
y	0.342	7.046	0.017
z	0.033	0.017	5.551

<r²>	196.946
(<r²>)^1/2	14.034

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

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

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)