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	hartrees
Energy at 0K	-322.856220
Energy at 298.15K	-322.866151
HF Energy	-321.879399
Nuclear repulsion energy	247.689808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3444	8.70
2	A	3583	3348	1.16
3	A	3354	3134	713.36
4	A	3225	3014	5.83
5	A	3193	2983	18.92
6	A	3130	2925	6.22
7	A	3115	2911	52.24
8	A	1865	1742	295.26
9	A	1692	1581	33.40
10	A	1571	1468	3.07
11	A	1521	1421	40.25
12	A	1519	1419	254.64
13	A	1458	1362	10.48
14	A	1409	1316	6.16
15	A	1352	1264	4.37
16	A	1328	1240	15.97
17	A	1285	1201	69.37
18	A	1176	1099	6.87
19	A	1120	1046	4.39
20	A	1057	988	11.62
21	A	1019	953	93.42
22	A	982	917	32.00
23	A	943	881	21.04
24	A	895	836	53.23
25	A	832	777	13.52
26	A	704	658	9.04
27	A	581	543	3.37
28	A	499	466	9.87
29	A	413	386	14.56
30	A	340	318	7.59
31	A	287	268	8.52
32	A	210	197	4.90
33	A	91	85	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.906	0.565	0.136
C2	1.345	-0.694	-0.379
C3	0.018	-0.983	0.315
C4	-1.077	0.038	0.029
O5	-0.672	1.319	-0.040
O6	-2.244	-0.279	-0.105
H7	2.679	0.879	-0.438
H8	2.271	0.425	1.072
H9	2.019	-1.545	-0.257
H10	1.176	-0.564	-1.447
H11	-0.368	-1.955	0.019
H12	0.175	-1.015	1.397
H13	0.312	1.338	0.073

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4716	2.4481	3.0317	2.6920	4.2417	1.0129	1.0141	2.1491	2.0773	3.3964	2.6612	1.7728
C2	1.4716		1.5248	2.5628	2.8698	3.6227	2.0635	2.0536	1.0926	1.0895	2.1637	2.1503	2.3237
C3	2.4481	1.5248		1.5248	2.4301	2.4061	3.3339	2.7626	2.1558	2.1501	1.0869	1.0931	2.3523
C4	3.0317	2.5628	1.5248		1.3462	1.2160	3.8777	3.5284	3.4894	2.7600	2.1153	2.1327	1.9035
O5	2.6920	2.8698	2.4301	1.3462		2.2429	3.4033	3.2705	3.9363	2.9902	3.2892	2.8692	0.9906
O6	4.2417	3.6227	2.4061	1.2160	2.2429		5.0682	4.7184	4.4497	3.6848	2.5186	2.9405	3.0296
H7	1.0129	2.0635	3.3339	3.8777	3.4033	5.0682		1.6290	2.5183	2.3150	4.1862	3.6365	2.4647
H8	1.0141	2.0536	2.7626	3.5284	3.2705	4.7184	1.6290		2.3903	2.9200	3.7067	2.5638	2.3808
H9	2.1491	1.0926	2.1558	3.4894	3.9363	4.4497	2.5183	2.3903		1.7579	2.4381	2.5333	3.3667
H10	2.0773	1.0895	2.1501	2.7600	2.9902	3.6848	2.3150	2.9200	1.7579		2.5435	3.0486	2.5834
H11	3.3964	2.1637	1.0869	2.1153	3.2892	2.5186	4.1862	3.7067	2.4381	2.5435		1.7538	3.3630
H12	2.6612	2.1503	1.0931	2.1327	2.8692	2.9405	3.6365	2.5638	2.5333	3.0486	1.7538		2.7035
H13	1.7728	2.3237	2.3523	1.9035	0.9906	3.0296	2.4647	2.3808	3.3667	2.5834	3.3630	2.7035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.559	N1	C2	H9	113.048
N1	C2	H10	107.469	C2	N1	H7	110.956
C2	N1	H8	110.047	C2	C3	C4	114.360
C2	C3	H11	110.772	C2	C3	H12	109.339
C3	C2	H9	109.803	C3	C2	H10	109.537
C3	C4	O5	115.518	C3	C4	O6	122.373
C4	C3	H11	106.989	C4	C3	H12	107.970
C4	O5	H13	108.126	O5	C4	O6	122.096
H7	N1	H8	106.957	H9	C2	H10	107.335
H11	C3	H12	107.124

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)