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	hartrees
Energy at 0K	-323.762045
Energy at 298.15K	-323.771533
Nuclear repulsion energy	243.636412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3396	3.30
2	A	3486	3364	278.33
3	A	3117	3008	21.08
4	A	3077	2969	14.74
5	A	3074	2966	20.31
6	A	3027	2921	22.55
7	A	2988	2883	66.60
8	A	1881	1815	326.63
9	A	1518	1464	9.59
10	A	1497	1444	14.78
11	A	1489	1436	14.80
12	A	1475	1423	7.47
13	A	1458	1407	4.33
14	A	1423	1373	368.85
15	A	1346	1299	8.12
16	A	1287	1242	4.69
17	A	1225	1182	16.80
18	A	1178	1137	19.35
19	A	1149	1109	35.39
20	A	1134	1094	12.96
21	A	1005	970	16.94
22	A	973	939	14.20
23	A	893	862	55.29
24	A	876	845	15.05
25	A	770	743	67.40
26	A	645	622	3.50
27	A	582	561	8.17
28	A	473	457	10.24
29	A	373	360	4.71
30	A	275	266	4.55
31	A	203	196	2.29
32	A	137	132	2.32
33	A	78	75	6.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.202	0.255	-0.320
C2	2.538	-0.068	0.181
C3	0.165	-0.720	0.016
C4	-1.226	-0.068	0.024
O5	-1.181	1.269	0.111
O6	-2.249	-0.695	-0.014
H7	1.240	0.373	-1.328
H8	0.130	-1.604	-0.634
H9	2.918	-1.042	-0.165
H10	3.240	0.708	-0.135
H11	0.347	-1.083	1.034
H12	2.520	-0.081	1.275
H13	-0.224	1.491	0.100

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4628	1.4629	2.4739	2.6253	3.5928	1.0151	2.1691	2.1564	2.0960	2.0869	2.0961	1.9331
C2	1.4628		2.4667	3.7675	3.9524	4.8320	2.0383	2.9702	1.1009	1.0933	2.5605	1.0945	3.1723
C3	1.4629	2.4667		1.5363	2.4037	2.4143	2.0391	1.0975	2.7777	3.3943	1.0966	2.7459	2.2464
C4	2.4739	3.7675	1.5363		1.3413	1.2001	2.8471	2.1519	4.2612	4.5363	2.1277	3.9494	1.8551
O5	2.6253	3.9524	2.4037	1.3413		2.2395	2.9551	3.2449	4.7133	4.4632	2.9531	4.1073	0.9822
O6	3.5928	4.8320	2.4143	1.2001	2.2395		3.8786	2.6213	5.1810	5.6672	2.8271	4.9780	2.9819
H7	1.0151	2.0383	2.0391	2.8471	2.9551	3.8786		2.3720	2.4840	2.3524	2.9150	2.9356	2.3302
H8	2.1691	2.9702	1.0975	2.1519	3.2449	2.6213	2.3720		2.8826	3.9076	1.7611	3.4169	3.2003
H9	2.1564	1.1009	2.7777	4.2612	4.7133	5.1810	2.4840	2.8826		1.7794	2.8366	1.7762	4.0440
H10	2.0960	1.0933	3.3943	4.5363	4.4632	5.6672	2.3524	3.9076	1.7794		3.5976	1.7693	3.5592
H11	2.0869	2.5605	1.0966	2.1277	2.9531	2.8271	2.9150	1.7611	2.8366	3.5976		2.4042	2.7969
H12	2.0961	1.0945	2.7459	3.9494	4.1073	4.9780	2.9356	3.4169	1.7762	1.7693	2.4042		3.3730
H13	1.9331	3.1723	2.2464	1.8551	0.9822	2.9819	2.3302	3.2003	4.0440	3.5592	2.7969	3.3730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.770	N1	C2	H10	109.319
N1	C2	H12	109.254	N1	C3	C4	111.125
N1	C3	H8	115.064	N1	C3	H11	108.399
C2	N1	C3	114.935	C2	N1	H7	109.356
C3	N1	H7	109.413	C3	C4	O5	113.122
C3	C4	O6	123.377	C4	C3	H8	108.427
C4	C3	H11	106.638	C4	O5	H13	104.906
O5	C4	O6	123.481	H8	C3	H11	106.776
H9	C2	H10	108.381	H9	C2	H12	108.013
H10	C2	H12	107.942

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: B3LYP/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	-0.308
2	C	-0.320
3	C	-0.286
4	C	0.405
5	O	-0.359
6	O	-0.331
7	H	0.238
8	H	0.132
9	H	0.115
10	H	0.132
11	H	0.145
12	H	0.137
13	H	0.299

	x	y	z	Total
	5.128	-0.063	-0.540	5.157
CHELPG
AIM
ESP

	x	y	z
x	8.639	0.369	0.045
y	0.369	6.767	0.010
z	0.045	0.010	5.416

<r²>	194.053
(<r²>)^1/2	13.930

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)