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	hartrees
Energy at 0K	-323.680331
Energy at 298.15K	-323.689833
Nuclear repulsion energy	244.645427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3590	3417	7.75
2	A	3465	3298	382.82
3	A	3166	3013	18.02
4	A	3134	2983	3.61
5	A	3123	2972	26.25
6	A	3080	2931	15.22
7	A	3029	2883	74.91
8	A	1888	1797	426.68
9	A	1528	1454	18.16
10	A	1506	1434	19.51
11	A	1499	1426	17.25
12	A	1481	1410	13.11
13	A	1462	1391	7.51
14	A	1439	1369	396.89
15	A	1354	1288	10.13
16	A	1300	1237	2.96
17	A	1246	1186	14.84
18	A	1196	1139	36.38
19	A	1168	1112	21.42
20	A	1146	1091	11.52
21	A	1017	968	22.15
22	A	983	935	31.97
23	A	928	883	54.22
24	A	893	850	19.35
25	A	789	751	69.19
26	A	642	611	3.74
27	A	576	548	9.00
28	A	487	464	9.24
29	A	377	359	4.94
30	A	298	284	9.35
31	A	207	197	1.99
32	A	135	128	3.15
33	A	49	47	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	-1.203	0.208	0.379
C2	-2.485	-0.052	-0.265
C3	-0.146	-0.748	0.075
C4	1.211	-0.052	-0.026
O5	1.118	1.277	-0.089
O6	2.255	-0.652	-0.070
H7	-1.331	0.276	1.383
H8	-0.058	-1.575	0.788
H9	-2.908	-1.036	-0.022
H10	-3.201	0.716	0.034
H11	-0.336	-1.196	-0.906
H12	-2.363	0.011	-1.349
H13	0.153	1.461	-0.011

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4578	1.4576	2.4623	2.5984	3.5925	1.0136	2.1580	2.1486	2.0898	2.0923	2.0907	1.8875
C2	1.4578		2.4636	3.7041	3.8443	4.7823	2.0383	3.0523	1.0989	1.0917	2.5179	1.0927	3.0515
C3	1.4576	2.4636		1.5294	2.3930	2.4082	2.0403	1.0953	2.7785	3.3876	1.0946	2.7417	2.2315
C4	2.4623	3.7041	1.5294		1.3331	1.2052	2.9247	2.1435	4.2357	4.4790	2.1164	3.8121	1.8467
O5	2.5984	3.8443	2.3930	1.3331		2.2391	3.0276	3.2072	4.6441	4.3571	2.9828	3.9123	0.9861
O6	3.5925	4.7823	2.4082	1.2052	2.2391		3.9790	2.6347	5.1783	5.6263	2.7768	4.8381	2.9819
H7	1.0136	2.0383	2.0403	2.9247	3.0276	3.9790		2.3236	2.4869	2.3474	2.8976	2.9322	2.3556
H8	2.1580	3.0523	1.0953	2.1435	3.2072	2.6347	2.3236		3.0112	3.9614	1.7575	3.5204	3.1468
H9	2.1486	1.0989	2.7785	4.2357	4.6441	5.1783	2.4869	3.0112		1.7778	2.7247	1.7764	3.9508
H10	2.0898	1.0917	3.3876	4.4790	4.3571	5.6263	2.3474	3.9614	1.7778		3.5708	1.7639	3.4357
H11	2.0923	2.5179	1.0946	2.1164	2.9828	2.7768	2.8976	1.7575	2.7247	3.5708		2.4010	2.8466
H12	2.0907	1.0927	2.7417	3.8121	3.9123	4.8381	2.9322	3.5204	1.7764	1.7639	2.4010		3.1971
H13	1.8875	3.0515	2.2315	1.8467	0.9861	2.9819	2.3556	3.1468	3.9508	3.4357	2.8466	3.1971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.619	N1	C2	H10	109.273
N1	C2	H12	109.277	N1	C3	C4	111.020
N1	C3	H8	114.666	N1	C3	H11	109.299
C2	N1	C3	115.346	C2	N1	H7	109.820
C3	N1	H7	110.006	C3	C4	O5	113.260
C3	C4	O6	123.006	C4	C3	H8	108.369
C4	C3	H11	106.338	C4	O5	H13	104.553
O5	C4	O6	123.717	H8	C3	H11	106.742
H9	C2	H10	108.500	H9	C2	H12	108.296
H10	C2	H12	107.709

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: mPW1PW91/6-31+G**

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	-0.512
2	C	-0.394
3	C	-0.237
4	C	0.394
5	O	-0.424
6	O	-0.456
7	H	0.329
8	H	0.200
9	H	0.160
10	H	0.173
11	H	0.200
12	H	0.173
13	H	0.395

	x	y	z	Total
	-5.858	-0.388	0.806	5.926
CHELPG
AIM
ESP

	x	y	z
x	9.263	-0.406	0.006
y	-0.406	7.534	0.004
z	0.006	0.004	5.839

<r²>	198.859
(<r²>)^1/2	14.102

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)