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	hartrees
Energy at 0K	-322.909772
Energy at 298.15K	-322.919717
HF Energy	-321.935971
Nuclear repulsion energy	247.494240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3468	7.85
2	A	3555	3378	0.73
3	A	3365	3197	574.25
4	A	3173	3015	6.41
5	A	3146	2989	18.96
6	A	3080	2927	7.46
7	A	3070	2918	51.17
8	A	1853	1761	310.68
9	A	1729	1643	47.09
10	A	1552	1475	17.90
11	A	1519	1444	290.99
12	A	1503	1428	4.59
13	A	1448	1376	6.21
14	A	1393	1324	6.79
15	A	1348	1281	5.75
16	A	1317	1252	10.22
17	A	1270	1207	83.17
18	A	1174	1116	10.42
19	A	1112	1057	5.01
20	A	1053	1001	19.99
21	A	1016	965	94.92
22	A	978	929	34.23
23	A	941	895	31.36
24	A	894	849	44.51
25	A	829	788	14.30
26	A	706	671	8.59
27	A	584	555	2.98
28	A	496	471	8.27
29	A	413	393	15.71
30	A	343	326	6.28
31	A	298	283	5.31
32	A	211	200	4.15
33	A	87	83	0.29

Atom	x (Å)	y (Å)	z (Å)
N1	1.922	0.545	0.211
C2	1.345	-0.663	-0.406
C3	0.012	-0.996	0.260
C4	-1.089	0.041	0.035
O5	-0.663	1.308	-0.082
O6	-2.255	-0.262	-0.041
H7	2.678	0.912	-0.354
H8	2.306	0.320	1.122
H9	2.014	-1.530	-0.345
H10	1.180	-0.446	-1.464
H11	-0.374	-1.951	-0.101
H12	0.160	-1.098	1.343
H13	0.324	1.310	-0.032

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4740	2.4548	3.0576	2.7106	4.2620	1.0129	1.0143	2.1503	2.0837	3.4054	2.6622	1.7877
C2	1.4740		1.5270	2.5716	2.8319	3.6407	2.0638	2.0552	1.0967	1.0934	2.1692	2.1568	2.2524
C3	2.4548	1.5270		1.5288	2.4246	2.4015	3.3356	2.7819	2.1586	2.1542	1.0913	1.0978	2.3449
C4	3.0576	2.5716	1.5288		1.3415	1.2078	3.8857	3.5759	3.4984	2.7625	2.1209	2.1377	1.9001
O5	2.7106	2.8319	2.4246	1.3415		2.2371	3.3752	3.3529	3.9097	2.8953	3.2716	2.9152	0.9882
O6	4.2620	3.6407	2.4015	1.2078	2.2371		5.0809	4.7435	4.4635	3.7227	2.5286	2.9065	3.0210
H7	1.0129	2.0638	3.3356	3.8857	3.3752	5.0809		1.6337	2.5304	2.3069	4.1919	3.6419	2.4090
H8	1.0143	2.0552	2.7819	3.5759	3.3529	4.7435	1.6337		2.3787	2.9235	3.7193	2.5821	2.4982
H9	2.1503	1.0967	2.1586	3.4984	3.9097	4.4635	2.5304	2.3787		1.7674	2.4365	2.5439	3.3191
H10	2.0837	1.0934	2.1542	2.7625	2.8953	3.7227	2.3069	2.9235	1.7674		2.5565	3.0573	2.4225
H11	3.4054	2.1692	1.0913	2.1209	3.2716	2.5286	4.1919	3.7193	2.4365	2.5565		1.7596	3.3352
H12	2.6622	2.1568	1.0978	2.1377	2.9152	2.9065	3.6419	2.5821	2.5439	3.0573	1.7596		2.7779
H13	1.7877	2.2524	2.3449	1.9001	0.9882	3.0210	2.4090	2.4982	3.3191	2.4225	3.3352	2.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.754	N1	C2	H9	112.711
N1	C2	H10	107.577	C2	N1	H7	110.801
C2	N1	H8	109.992	C2	C3	C4	114.607
C2	C3	H11	110.786	C2	C3	H12	109.421
C3	C2	H9	109.633	C3	C2	H10	109.476
C3	C4	O5	115.130	C3	C4	O6	122.260
C4	C3	H11	106.902	C4	C3	H12	107.821
C4	O5	H13	108.338	O5	C4	O6	122.608
H7	N1	H8	107.391	H9	C2	H10	107.609
H11	C3	H12	106.985

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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