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	hartrees
Energy at 0K	-321.798145
Energy at 298.15K	-321.808036
HF Energy	-321.798145
Nuclear repulsion energy	248.142970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3523	3337	9.49
2	A	3196	3027	12.67
3	A	3141	2975	2.21
4	A	3125	2960	16.22
5	A	3069	2907	20.49
6	A	3064	2902	19.55
7	A	3019	2860	328.38
8	A	1874	1775	329.88
9	A	1591	1507	12.85
10	A	1574	1491	23.83
11	A	1526	1445	43.75
12	A	1506	1427	5.77
13	A	1491	1412	11.95
14	A	1431	1356	387.48
15	A	1366	1294	9.21
16	A	1305	1236	7.36
17	A	1211	1147	17.90
18	A	1194	1131	17.57
19	A	1169	1108	47.09
20	A	1136	1076	12.06
21	A	1066	1010	143.72
22	A	1018	965	4.34
23	A	939	890	8.59
24	A	863	817	44.94
25	A	765	724	38.33
26	A	662	628	12.42
27	A	575	545	7.17
28	A	515	488	3.07
29	A	387	366	4.19
30	A	368	349	41.03
31	A	286	271	4.15
32	A	172	162	3.71
33	A	109	103	4.25

Atom	x (Å)	y (Å)	z (Å)
N1	1.283	-0.173	-0.562
C2	1.962	0.232	0.696
C3	0.074	-0.987	-0.312
C4	-1.080	-0.005	0.011
O5	-0.757	1.259	-0.358
O6	-2.139	-0.337	0.512
H7	1.922	-0.595	-1.238
H8	-0.193	-1.538	-1.219
H9	2.255	-0.627	1.314
H10	2.844	0.828	0.456
H11	0.174	-1.697	0.517
H12	1.261	0.855	1.261
H13	0.189	1.165	-0.751

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4863	1.4785	2.4371	2.5000	3.5897	1.0219	2.1148	2.1620	2.1160	2.1722	2.0930	1.7383
C2	1.4863		2.4627	3.1271	3.0914	4.1434	2.1043	3.3826	1.0978	1.0918	2.6361	1.0942	2.4716
C3	1.4785	2.4627		1.5498	2.3954	2.4494	2.1038	1.0942	2.7442	3.3996	1.0962	2.6977	2.1993
C4	2.4371	3.1271	1.5498		1.3559	1.2173	3.3049	2.1567	3.6344	4.0364	2.1664	2.7903	1.8863
O5	2.5000	3.0914	2.3954	1.3559		2.2834	3.3746	2.9806	3.9273	3.7169	3.2205	2.6189	1.0278
O6	3.5897	4.1434	2.4494	1.2173	2.2834		4.4295	2.8684	4.4754	5.1173	2.6830	3.6798	3.0440
H7	1.0219	2.1043	2.1038	3.3049	3.3746	4.4295		2.3157	2.5746	2.3973	2.7115	2.9640	2.5180
H8	2.1148	3.3826	1.0942	2.1567	2.9806	2.8684	2.3157		3.6386	4.1985	1.7813	3.7406	2.7699
H9	2.1620	1.0978	2.7442	3.6344	3.9273	4.4754	2.5746	3.6386		1.7890	2.4722	1.7846	3.4271
H10	2.1160	1.0918	3.3996	4.0364	3.7169	5.1173	2.3973	4.1985	1.7890		3.6757	1.7756	2.9364
H11	2.1722	2.6361	1.0962	2.1664	3.2205	2.6830	2.7115	1.7813	2.4722	3.6757		2.8723	3.1305
H12	2.0930	1.0942	2.6977	2.7903	2.6189	3.6798	2.9640	3.7406	1.7846	1.7756	2.8723		2.3009
H13	1.7383	2.4716	2.1993	1.8863	1.0278	3.0440	2.5180	2.7699	3.4271	2.9364	3.1305	2.3009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	112.711	N1	C2	H10	109.368
N1	C2	H12	107.436	N1	C3	C4	107.153
N1	C3	H8	109.671	N1	C3	H11	114.238
C2	N1	C3	112.332	C2	N1	H7	112.753
C3	N1	H7	113.309	C3	C4	O5	110.877
C3	C4	O6	124.109	C4	C3	H8	108.074
C4	C3	H11	108.702	C4	O5	H13	103.771
O5	C4	O6	125.007	H8	C3	H11	108.825
H9	C2	H10	109.576	H9	C2	H12	109.012
H10	C2	H12	108.640

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: M06-2X/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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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	-0.664
2	C	-0.427
3	C	-0.352
4	C	0.676
5	O	-0.610
6	O	-0.490
7	H	0.316
8	H	0.257
9	H	0.200
10	H	0.223
11	H	0.235
12	H	0.230
13	H	0.406

	x	y	z	Total
	5.636	-1.908	-1.270	6.084
CHELPG
AIM
ESP

	x	y	z
x	6.879	0.500	-0.513
y	0.500	5.443	-0.135
z	-0.513	-0.135	4.794

<r²>	169.526
(<r²>)^1/2	13.020

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)