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	hartrees
Energy at 0K	-322.880882
Energy at 298.15K	-322.890780
HF Energy	-321.889053
Nuclear repulsion energy	247.240724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3678	3454	13.99
2	A	3573	3356	1.41
3	A	3324	3122	793.36
4	A	3216	3021	4.66
5	A	3187	2994	16.68
6	A	3121	2932	5.89
7	A	3113	2924	48.58
8	A	1820	1710	369.33
9	A	1683	1580	38.82
10	A	1561	1466	2.81
11	A	1509	1417	9.13
12	A	1491	1400	269.42
13	A	1447	1359	10.55
14	A	1401	1316	4.66
15	A	1340	1259	4.44
16	A	1319	1238	15.48
17	A	1268	1190	82.17
18	A	1169	1098	9.64
19	A	1112	1044	7.01
20	A	1044	980	14.88
21	A	1016	954	104.52
22	A	979	920	22.02
23	A	939	882	25.36
24	A	891	837	61.25
25	A	828	778	11.52
26	A	701	658	7.63
27	A	575	540	3.07
28	A	500	469	9.41
29	A	409	385	13.75
30	A	338	317	6.70
31	A	279	262	8.44
32	A	207	194	6.05
33	A	88	83	0.54

Atom	x (Å)	y (Å)	z (Å)
N1	1.911	0.567	0.125
C2	1.348	-0.701	-0.373
C3	0.018	-0.983	0.321
C4	-1.077	0.035	0.030
O5	-0.678	1.323	-0.031
O6	-2.245	-0.281	-0.115
H7	2.666	0.894	-0.467
H8	2.292	0.449	1.059
H9	2.020	-1.550	-0.230
H10	1.186	-0.588	-1.445
H11	-0.367	-1.957	0.029
H12	0.171	-1.007	1.404
H13	0.308	1.350	0.075

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4737	2.4535	3.0359	2.7016	4.2483	1.0138	1.0151	2.1488	2.0794	3.4006	2.6719	1.7844
C2	1.4737		1.5258	2.5654	2.8840	3.6263	2.0713	2.0651	1.0924	1.0898	2.1628	2.1530	2.3426
C3	2.4535	1.5258		1.5233	2.4346	2.4096	3.3395	2.7867	2.1520	2.1536	1.0876	1.0938	2.3637
C4	3.0359	2.5654	1.5233		1.3498	1.2191	3.8718	3.5471	3.4884	2.7718	2.1148	2.1291	1.9104
O5	2.7016	2.8840	2.4346	1.3498		2.2445	3.3993	3.2826	3.9463	3.0210	3.2955	2.8659	0.9925
O6	4.2483	3.6263	2.4096	1.2191	2.2445		5.0619	4.7435	4.4512	3.6926	2.5212	2.9450	3.0362
H7	1.0138	2.0713	3.3395	3.8718	3.3993	5.0619		1.6320	2.5389	2.3116	4.1916	3.6522	2.4617
H8	1.0151	2.0651	2.7867	3.5471	3.2826	4.7435	1.6320		2.3939	2.9270	3.7312	2.5964	2.3905
H9	2.1488	1.0924	2.1520	3.4884	3.9463	4.4512	2.5389	2.3939		1.7598	2.4348	2.5260	3.3812
H10	2.0794	1.0898	2.1536	2.7718	3.0210	3.6926	2.3116	2.9270	1.7598		2.5407	3.0531	2.6150
H11	3.4006	2.1628	1.0876	2.1148	3.2955	2.5212	4.1916	3.7312	2.4348	2.5407		1.7557	3.3755
H12	2.6719	2.1530	1.0938	2.1291	2.8659	2.9450	3.6522	2.5964	2.5260	3.0531	1.7557		2.7096
H13	1.7844	2.3426	2.3637	1.9104	0.9925	3.0362	2.4617	2.3905	3.3812	2.6150	3.3755	2.7096

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.753	N1	C2	H9	112.890
N1	C2	H10	107.472	C2	N1	H7	111.405
C2	N1	H8	110.802	C2	C3	C4	114.567
C2	C3	H11	110.580	C2	C3	H12	109.444
C3	C2	H9	109.440	C3	C2	H10	109.717
C3	C4	O5	115.719	C3	C4	O6	122.564
C4	C3	H11	107.005	C4	C3	H12	107.755
C4	O5	H13	108.330	O5	C4	O6	121.702
H7	N1	H8	107.100	H9	C2	H10	107.496
H11	C3	H12	107.193

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

using model chemistry: MP2=FULL/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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

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

States and conformations

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