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	hartrees
Energy at 0K	-323.765043
Energy at 298.15K	-323.774606
HF Energy	-323.765043
Nuclear repulsion energy	244.872880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3426	7.62
2	A	3552	3398	310.69
3	A	3142	3006	19.38
4	A	3113	2978	4.53
5	A	3100	2965	24.79
6	A	3065	2932	15.04
7	A	3015	2884	65.89
8	A	1882	1800	419.22
9	A	1531	1465	16.95
10	A	1508	1443	16.79
11	A	1506	1440	10.49
12	A	1488	1424	7.87
13	A	1470	1406	1.19
14	A	1431	1369	382.68
15	A	1367	1308	9.94
16	A	1308	1252	3.71
17	A	1242	1188	18.40
18	A	1201	1149	24.52
19	A	1176	1125	30.72
20	A	1151	1101	10.95
21	A	1020	975	11.96
22	A	986	943	23.56
23	A	895	856	55.85
24	A	884	846	21.94
25	A	779	745	60.87
26	A	647	619	2.70
27	A	585	560	9.28
28	A	490	469	9.99
29	A	378	362	4.33
30	A	299	286	7.27
31	A	223	214	2.51
32	A	130	124	3.61
33	A	55	52	4.81

Atom	x (Å)	y (Å)	z (Å)
N1	1.201	0.290	-0.287
C2	2.531	-0.085	0.181
C3	0.171	-0.707	-0.019
C4	-1.217	-0.075	0.047
O5	-1.199	1.257	0.112
O6	-2.231	-0.709	-0.011
H7	1.236	0.479	-1.279
H8	0.139	-1.540	-0.726
H9	2.887	-1.031	-0.241
H10	3.240	0.699	-0.078
H11	0.357	-1.132	0.970
H12	2.515	-0.178	1.267
H13	-0.253	1.495	0.034

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4592	1.4583	2.4676	2.6181	3.5852	1.0114	2.1602	2.1427	2.0904	2.0765	2.0876	1.9150
C2	1.4592		2.4494	3.7506	3.9651	4.8073	2.0324	2.9428	1.0954	1.0884	2.5393	1.0897	3.2044
C3	1.4583	2.4494		1.5263	2.3984	2.4023	2.0324	1.0922	2.7447	3.3768	1.0917	2.7252	2.2431
C4	2.4676	3.7506	1.5263		1.3337	1.1976	2.8425	2.1401	4.2238	4.5254	2.1079	3.9273	1.8423
O5	2.6181	3.9651	2.3984	1.3337		2.2234	2.9101	3.2115	4.6967	4.4783	2.9768	4.1458	0.9791
O6	3.5852	4.8073	2.4023	1.1976	2.2234		3.8782	2.6118	5.1341	5.6503	2.7997	4.9438	2.9618
H7	1.0114	2.0324	2.0324	2.8425	2.9101	3.8782		2.3633	2.4676	2.3474	2.9029	2.9244	2.2294
H8	2.1602	2.9428	1.0922	2.1401	3.2115	2.6118	2.3633		2.8364	3.8791	1.7569	3.3860	3.1524
H9	2.1427	1.0954	2.7447	4.2238	4.6967	5.1341	2.4676	2.8364		1.7736	2.8072	1.7715	4.0392
H10	2.0904	1.0884	3.3768	4.5254	4.4783	5.6503	2.3474	3.8791	1.7736		3.5730	1.7621	3.5840
H11	2.0765	2.5393	1.0917	2.1079	2.9768	2.7997	2.9029	1.7569	2.8072	3.5730		2.3782	2.8541
H12	2.0876	1.0897	2.7252	3.9273	4.1458	4.9438	2.9244	3.3860	1.7715	1.7621	2.3782		3.4610
H13	1.9150	3.2044	2.2431	1.8423	0.9791	2.9618	2.2294	3.1524	4.0392	3.5840	2.8541	3.4610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	H9	113.244	N1	C2	H10	109.415
N1	C2	H12	109.115	N1	C3	C4	111.518
N1	C3	H8	115.006	N1	C3	H11	108.177
C2	N1	C3	114.181	C2	N1	H7	109.358
C3	N1	H7	109.424	C3	C4	O5	113.819
C3	C4	O6	123.306	C4	C3	H8	108.493
C4	C3	H11	106.064	C4	O5	H13	104.563
O5	C4	O6	122.806	H8	C3	H11	107.120
H9	C2	H10	108.611	H9	C2	H12	108.325
H10	C2	H12	107.996

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.260
2	C	-0.771
3	C	-0.217
4	C	0.614
5	O	-0.467
6	O	-0.725
7	H	-0.014
8	H	0.314
9	H	0.302
10	H	0.296
11	H	0.277
12	H	0.369
13	H	0.279

	x	y	z	Total
	5.548	-0.190	-0.764	5.603
CHELPG
AIM
ESP

	x	y	z
x	9.785	0.330	0.032
y	0.330	8.014	-0.012
z	0.032	-0.012	6.464

<r²>	191.732
(<r²>)^1/2	13.847

All results from a given calculation for CH3NHCH2COOH (Sarcosine)

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NHCH₂COOH (Sarcosine)