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	hartrees
Energy at 0K	-321.981678
Energy at 298.15K	-321.991410
Nuclear repulsion energy	245.802334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4055	3684	197.14
2	A	3752	3409	6.28
3	A	3241	2945	34.96
4	A	3213	2919	16.39
5	A	3204	2911	34.33
6	A	3175	2885	24.50
7	A	3124	2839	72.27
8	A	2024	1839	473.40
9	A	1643	1493	26.82
10	A	1624	1475	7.41
11	A	1617	1469	14.83
12	A	1606	1460	4.44
13	A	1585	1440	1.63
14	A	1521	1382	380.19
15	A	1480	1345	119.08
16	A	1401	1273	8.28
17	A	1329	1208	1.81
18	A	1291	1173	16.60
19	A	1254	1140	26.68
20	A	1222	1110	31.60
21	A	1091	991	20.70
22	A	1059	962	11.34
23	A	956	868	28.50
24	A	898	816	65.31
25	A	742	674	95.27
26	A	709	644	4.97
27	A	643	584	20.36
28	A	511	464	14.64
29	A	388	353	3.00
30	A	281	255	2.84
31	A	215	195	2.95
32	A	123	112	3.78
33	A	83	76	8.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.208	0.277	-0.309
C2	2.540	-0.063	0.155
C3	0.184	-0.678	0.057
C4	-1.213	-0.077	0.022
O5	-1.262	1.236	0.114
O6	-2.183	-0.740	-0.049
H7	1.220	0.399	-1.300
H8	0.171	-1.578	-0.548
H9	2.875	-1.043	-0.179
H10	3.244	0.678	-0.201
H11	0.346	-0.987	1.084
H12	2.562	-0.049	1.237
H13	-0.379	1.580	0.138

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4514	1.4469	2.4690	2.6830	3.5498	0.9986	2.1383	2.1307	2.0780	2.0695	2.0811	2.1014
C2	1.4514		2.4368	3.7559	4.0181	4.7762	2.0186	2.8990	1.0886	1.0815	2.5561	1.0825	3.3498
C3	1.4469	2.4368		1.5218	2.4000	2.3708	2.0187	1.0845	2.7258	3.3562	1.0845	2.7272	2.3284
C4	2.4690	3.7559	1.5218		1.3178	1.1770	2.8096	2.1194	4.2059	4.5260	2.0948	3.9658	1.8586
O5	2.6830	4.0181	2.4000	1.3178		2.1870	2.9765	3.2266	4.7326	4.5511	2.9105	4.1872	0.9472
O6	3.5498	4.7762	2.3708	1.1770	2.1870		3.8006	2.5479	5.0692	5.6113	2.7823	4.9642	2.9446
H7	0.9986	2.0186	2.0187	2.8096	2.9765	3.8006		2.3612	2.4653	2.3201	2.8934	2.9052	2.4535
H8	2.1383	2.8990	1.0845	2.1194	3.2266	2.5479	2.3612		2.7814	3.8277	1.7444	3.3523	3.2777
H9	2.1307	1.0886	2.7258	4.2059	4.7326	5.0692	2.4653	2.7814		1.7597	2.8279	1.7583	4.1919
H10	2.0780	1.0815	3.3562	4.5260	4.5511	5.6113	2.3201	3.8277	1.7597		3.5807	1.7500	3.7491
H11	2.0695	2.5561	1.0845	2.0948	2.9105	2.7823	2.8934	1.7444	2.8279	3.5807		2.4107	2.8302
H12	2.0811	1.0825	2.7272	3.9658	4.1872	4.9642	2.9052	3.3523	1.7583	1.7500	2.4107		3.5370
H13	2.1014	3.3498	2.3284	1.8586	0.9472	2.9446	2.4535	3.2777	4.1919	3.7491	2.8302	3.5370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.268	N1	C2	H10	109.384
N1	C2	H12	109.572	N1	C3	C4	112.524
N1	C3	H8	114.530	N1	C3	H11	108.833
C2	N1	C3	114.449	C2	N1	H7	109.577
C3	N1	H7	109.922	C3	C4	O5	115.198
C3	C4	O6	122.404	C4	C3	H8	107.633
C4	C3	H11	105.757	C4	O5	H13	109.186
O5	C4	O6	122.370	H8	C3	H11	107.072
H9	C2	H10	108.369	H9	C2	H12	108.166
H10	C2	H12	107.937

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: HF/6-311+G(3df,2p)

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	-1.108
2	C	0.080
3	C	0.192
4	C	1.338
5	O	-0.738
6	O	-0.892
7	H	0.183
8	H	0.141
9	H	0.107
10	H	0.115
11	H	0.153
12	H	0.119
13	H	0.311

	x	y	z	Total
	5.465	0.234	-0.394	5.484
CHELPG
AIM
ESP

	x	y	z
x	8.734	0.393	0.100
y	0.393	7.143	-0.011
z	0.100	-0.011	5.892

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)