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	hartrees
Energy at 0K	-323.019513
Energy at 298.15K	-323.029394
HF Energy	-321.902196
Nuclear repulsion energy	248.114377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3453	14.02
2	A	3558	3360	3.35
3	A	3319	3135	734.20
4	A	3196	3019	3.30
5	A	3164	2989	12.31
6	A	3104	2932	3.67
7	A	3090	2918	42.26
8	A	1858	1755	307.50
9	A	1666	1573	29.91
10	A	1540	1455	8.53
11	A	1510	1426	238.33
12	A	1485	1403	8.48
13	A	1432	1352	9.74
14	A	1384	1307	8.02
15	A	1331	1257	6.72
16	A	1307	1235	18.58
17	A	1269	1198	59.85
18	A	1158	1094	7.36
19	A	1110	1048	4.33
20	A	1041	983	8.76
21	A	998	943	62.46
22	A	969	915	40.27
23	A	930	879	17.36
24	A	882	833	46.09
25	A	825	779	17.37
26	A	704	665	8.27
27	A	584	551	2.72
28	A	491	464	8.92
29	A	405	382	13.46
30	A	330	311	7.97
31	A	283	268	9.57
32	A	206	195	4.54
33	A	89	84	0.31

Atom	x (Å)	y (Å)	z (Å)
N1	1.904	0.567	0.138
C2	1.345	-0.691	-0.383
C3	0.019	-0.982	0.316
C4	-1.080	0.038	0.030
O5	-0.674	1.312	-0.042
O6	-2.237	-0.276	-0.105
H7	2.685	0.877	-0.429
H8	2.262	0.424	1.076
H9	2.022	-1.543	-0.262
H10	1.174	-0.557	-1.454
H11	-0.368	-1.959	0.026
H12	0.179	-1.008	1.400
H13	0.308	1.323	0.074

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4721	2.4469	3.0323	2.6888	4.2333	1.0134	1.0146	2.1511	2.0813	3.3996	2.6545	1.7666
C2	1.4721		1.5274	2.5653	2.8637	3.6169	2.0626	2.0526	1.0951	1.0924	2.1704	2.1535	2.3109
C3	2.4469	1.5274		1.5262	2.4231	2.4011	3.3346	2.7545	2.1593	2.1562	1.0896	1.0959	2.3365
C4	3.0323	2.5653	1.5262		1.3394	1.2069	3.8842	3.5230	3.4937	2.7638	2.1197	2.1343	1.8927
O5	2.6888	2.8637	2.4231	1.3394		2.2298	3.4084	3.2646	3.9325	2.9838	3.2858	2.8614	0.9889
O6	4.2333	3.6169	2.4011	1.2069	2.2298		5.0658	4.7041	4.4467	3.6798	2.5185	2.9393	3.0120
H7	1.0134	2.0626	3.3346	3.8842	3.4084	5.0658		1.6278	2.5141	2.3214	4.1915	3.6292	2.4697
H8	1.0146	2.0526	2.7545	3.5230	3.2646	4.7041	1.6278		2.3909	2.9237	3.7009	2.5475	2.3728
H9	2.1511	1.0951	2.1593	3.4937	3.9325	4.4467	2.5141	2.3909		1.7633	2.4434	2.5386	3.3564
H10	2.0813	1.0924	2.1562	2.7638	2.9838	3.6798	2.3214	2.9237	1.7633		2.5564	3.0556	2.5735
H11	3.3996	2.1704	1.0896	2.1197	3.2858	2.5185	4.1915	3.7009	2.4434	2.5564		1.7581	3.3517
H12	2.6545	2.1535	1.0959	2.1343	2.8614	2.9393	3.6292	2.5475	2.5386	3.0556	1.7581		2.6848
H13	1.7666	2.3109	2.3365	1.8927	0.9889	3.0120	2.4697	2.3728	3.3564	2.5735	3.3517	2.6848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.320	N1	C2	H9	113.021
N1	C2	H10	107.583	C2	N1	H7	110.820
C2	N1	H8	109.897	C2	C3	C4	114.303
C2	C3	H11	110.962	C2	C3	H12	109.250
C3	C2	H9	109.750	C3	C2	H10	109.668
C3	C4	O5	115.315	C3	C4	O6	122.507
C4	C3	H11	107.079	C4	C3	H12	107.844
C4	O5	H13	107.815	O5	C4	O6	122.171
H7	N1	H8	106.777	H9	C2	H10	107.425
H11	C3	H12	107.115

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for NH2CH2CH2COOH (β–alanine)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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