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	hartrees
Energy at 0K	-322.792810
Energy at 298.15K	-322.802735
HF Energy	-321.858849
Nuclear repulsion energy	247.138138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3415	9.35
2	A	3525	3321	2.27
3	A	3275	3085	680.06
4	A	3193	3008	4.80
5	A	3165	2982	16.71
6	A	3102	2923	5.49
7	A	3088	2910	52.56
8	A	1864	1756	294.02
9	A	1714	1615	38.12
10	A	1576	1485	4.57
11	A	1528	1440	23.43
12	A	1524	1436	293.97
13	A	1457	1373	8.92
14	A	1409	1328	5.80
15	A	1356	1277	3.40
16	A	1330	1253	15.39
17	A	1286	1211	69.32
18	A	1180	1112	7.25
19	A	1121	1056	4.72
20	A	1064	1002	16.62
21	A	1017	958	78.72
22	A	979	922	53.57
23	A	943	888	27.63
24	A	899	847	53.76
25	A	833	785	12.49
26	A	706	665	9.52
27	A	583	549	3.41
28	A	501	472	9.84
29	A	413	389	15.56
30	A	341	321	8.26
31	A	293	276	7.68
32	A	211	198	4.20
33	A	90	85	0.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.916	0.564	0.135
C2	1.346	-0.693	-0.381
C3	0.020	-0.980	0.319
C4	-1.080	0.037	0.029
O5	-0.683	1.322	-0.039
O6	-2.245	-0.285	-0.107
H7	2.690	0.879	-0.446
H8	2.288	0.421	1.073
H9	2.022	-1.550	-0.263
H10	1.174	-0.560	-1.454
H11	-0.368	-1.958	0.028
H12	0.180	-1.008	1.405
H13	0.309	1.351	0.076

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4739	2.4514	3.0431	2.7127	4.2531	1.0184	1.0193	2.1544	2.0830	3.4040	2.6640	1.7902
C2	1.4739		1.5262	2.5660	2.8804	3.6242	2.0698	2.0600	1.0978	1.0941	2.1690	2.1561	2.3375
C3	2.4514	1.5262		1.5252	2.4335	2.4070	3.3420	2.7698	2.1608	2.1558	1.0920	1.0982	2.3611
C4	3.0431	2.5660	1.5252		1.3471	1.2165	3.8921	3.5462	3.4959	2.7629	2.1181	2.1378	1.9124
O5	2.7127	2.8804	2.4335	1.3471		2.2422	3.4268	3.2979	3.9519	2.9990	3.2963	2.8742	0.9989
O6	4.2531	3.6242	2.4070	1.2165	2.2422		5.0820	4.7365	4.4527	3.6847	2.5180	2.9474	3.0383
H7	1.0184	2.0698	3.3420	3.8921	3.4268	5.0820		1.6371	2.5265	2.3210	4.1985	3.6455	2.4835
H8	1.0193	2.0600	2.7698	3.5462	3.2979	4.7365	1.6371		2.3962	2.9305	3.7153	2.5679	2.4037
H9	2.1544	1.0978	2.1608	3.4959	3.9519	4.4527	2.5265	2.3962		1.7652	2.4412	2.5430	3.3864
H10	2.0830	1.0941	2.1558	2.7629	2.9990	3.6847	2.3210	2.9305	1.7652		2.5546	3.0593	2.5963
H11	3.4040	2.1690	1.0920	2.1181	3.2963	2.5180	4.1985	3.7153	2.4412	2.5546		1.7602	3.3781
H12	2.6640	2.1561	1.0982	2.1378	2.8742	2.9474	3.6455	2.5679	2.5430	3.0593	1.7602		2.7111
H13	1.7902	2.3375	2.3611	1.9124	0.9989	3.0383	2.4835	2.4037	3.3864	2.5963	3.3781	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.578	N1	C2	H9	112.990
N1	C2	H10	107.491	C2	N1	H7	110.970
C2	N1	H8	110.090	C2	C3	C4	114.475
C2	C3	H11	110.776	C2	C3	H12	109.399
C3	C2	H9	109.789	C3	C2	H10	109.617
C3	C4	O5	115.681	C3	C4	O6	122.385
C4	C3	H11	106.879	C4	C3	H12	108.048
C4	O5	H13	108.295	O5	C4	O6	121.920
H7	N1	H8	106.909	H9	C2	H10	107.288
H11	C3	H12	106.956

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)

using model chemistry: MP2=FULL/6-31G*

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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂COOH (β–alanine)