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	hartrees
Energy at 0K	-320.692638
Energy at 298.15K	-320.702615
HF Energy	-320.064413
Nuclear repulsion energy	244.718187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3359	5.14
2	A	3431	3264	1.75
3	A	3174	3019	6.26
4	A	3152	2998	14.93
5	A	3091	2941	6.23
6	A	3077	2927	30.68
7	A	2791	2655	900.68
8	A	1770	1683	275.53
9	A	1740	1656	16.95
10	A	1602	1524	8.23
11	A	1564	1488	5.11
12	A	1554	1479	229.43
13	A	1452	1381	12.34
14	A	1404	1335	4.02
15	A	1362	1295	3.60
16	A	1315	1251	7.32
17	A	1222	1162	108.89
18	A	1186	1128	38.67
19	A	1139	1084	138.48
20	A	1082	1029	11.51
21	A	1026	976	13.62
22	A	976	929	5.50
23	A	927	882	40.09
24	A	861	819	44.98
25	A	791	752	9.34
26	A	697	663	9.42
27	A	571	543	3.10
28	A	493	469	10.89
29	A	424	404	12.23
30	A	356	339	6.55
31	A	328	312	12.71
32	A	214	204	5.11
33	A	90	86	0.36

Atom	x (Å)	y (Å)	z (Å)
N1	1.905	0.569	0.145
C2	1.339	-0.729	-0.393
C3	0.001	-1.024	0.323
C4	-1.085	0.047	0.030
O5	-0.609	1.331	-0.042
O6	-2.284	-0.235	-0.104
H7	2.652	0.934	-0.451
H8	2.256	0.444	1.099
H9	2.033	-1.571	-0.272
H10	1.158	-0.580	-1.461
H11	-0.406	-1.986	0.000
H12	0.170	-1.072	1.407
H13	0.417	1.312	0.078

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5144	2.4887	3.0372	2.6338	4.2719	1.0237	1.0250	2.1833	2.1110	3.4476	2.7003	1.6645
C2	1.5144		1.5462	2.5806	2.8576	3.6677	2.1203	2.1085	1.0974	1.0939	2.1862	2.1734	2.2890
C3	2.4887	1.5462		1.5537	2.4607	2.4543	3.3862	2.8014	2.1871	2.1723	1.0927	1.0985	2.3858
C4	3.0372	2.5806	1.5537		1.3713	1.2384	3.8713	3.5311	3.5262	2.7652	2.1439	2.1741	1.9643
O5	2.6338	2.8576	2.4607	1.3713		2.2937	3.3110	3.2098	3.9316	2.9644	3.3238	2.9127	1.0334
O6	4.2719	3.6677	2.4543	1.2384	2.2937		5.0844	4.7457	4.5219	3.7152	2.5694	3.0010	3.1176
H7	1.0237	2.1203	3.3862	3.8713	3.3110	5.0844		1.6737	2.5866	2.3552	4.2527	3.6929	2.3280
H8	1.0250	2.1085	2.8014	3.5311	3.2098	4.7457	1.6737		2.4476	2.9687	3.7685	2.5969	2.2761
H9	2.1833	1.0974	2.1871	3.5262	3.9316	4.5219	2.5866	2.4476		1.7784	2.4894	2.5572	3.3234
H10	2.1110	1.0939	2.1723	2.7652	2.9644	3.7152	2.3552	2.9687	1.7784		2.5610	3.0732	2.5488
H11	3.4476	2.1862	1.0927	2.1439	3.3238	2.5694	4.2527	3.7685	2.4894	2.5610		1.7740	3.4000
H12	2.7003	2.1734	1.0985	2.1741	2.9127	3.0010	3.6929	2.5969	2.5572	3.0732	1.7740		2.7405
H13	1.6645	2.2890	2.3858	1.9643	1.0334	3.1176	2.3280	2.2761	3.3234	2.5488	3.4000	2.7405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.808	N1	C2	H9	112.448
N1	C2	H10	106.951	C2	N1	H7	111.854
C2	N1	H8	110.784	C2	C3	C4	112.706
C2	C3	H11	110.709	C2	C3	H12	109.363
C3	C2	H9	110.501	C3	C2	H10	109.545
C3	C4	O5	114.403	C3	C4	O6	122.646
C4	C3	H11	106.917	C4	C3	H12	108.903
C4	O5	H13	108.729	O5	C4	O6	122.938
H7	N1	H8	109.564	H9	C2	H10	108.497
H11	C3	H12	108.110

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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