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	hartrees
Energy at 0K	-322.815768
Energy at 298.15K	-322.825692
HF Energy	-321.861094
Nuclear repulsion energy	247.245638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3407	5.81
2	A	3545	3326	0.26
3	A	3462	3249	564.76
4	A	3190	2993	5.52
5	A	3153	2958	19.71
6	A	3098	2907	5.82
7	A	3086	2895	47.62
8	A	1945	1825	350.29
9	A	1728	1621	40.40
10	A	1578	1480	8.33
11	A	1541	1446	347.12
12	A	1531	1436	5.14
13	A	1467	1377	8.43
14	A	1421	1334	5.77
15	A	1365	1280	4.40
16	A	1349	1266	24.63
17	A	1299	1219	50.23
18	A	1188	1115	5.69
19	A	1128	1058	6.09
20	A	1072	1006	22.32
21	A	1015	952	37.61
22	A	974	913	74.03
23	A	930	872	48.33
24	A	903	848	52.96
25	A	843	791	16.39
26	A	717	673	11.86
27	A	593	556	4.78
28	A	503	472	10.23
29	A	410	384	16.64
30	A	337	316	9.65
31	A	288	270	5.78
32	A	207	194	4.05
33	A	88	83	0.52

Atom	x (Å)	y (Å)	z (Å)
N1	1.887	0.569	0.137
C2	1.341	-0.698	-0.375
C3	0.008	-0.996	0.310
C4	-1.076	0.039	0.028
O5	-0.645	1.306	-0.039
O6	-2.237	-0.254	-0.105
H7	2.653	0.897	-0.444
H8	2.256	0.441	1.077
H9	2.017	-1.554	-0.246
H10	1.177	-0.574	-1.450
H11	-0.384	-1.969	0.008
H12	0.160	-1.030	1.398
H13	0.332	1.316	0.063

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4717	2.4519	3.0125	2.6429	4.2123	1.0163	1.0174	2.1615	2.0817	3.4087	2.6699	1.7265
C2	1.4717		1.5281	2.5587	2.8407	3.6150	2.0667	2.0596	1.0989	1.0949	2.1767	2.1556	2.2942
C3	2.4519	1.5281		1.5253	2.4179	2.4002	3.3395	2.7760	2.1584	2.1549	1.0920	1.0988	2.3478
C4	3.0125	2.5587	1.5253		1.3398	1.2043	3.8561	3.5162	3.4904	2.7636	2.1247	2.1327	1.9015
O5	2.6429	2.8407	2.4179	1.3398		2.2297	3.3482	3.2257	3.9126	2.9743	3.2860	2.8578	0.9825
O6	4.2123	3.6150	2.4002	1.2043	2.2297		5.0352	4.6970	4.4505	3.6830	2.5277	2.9335	3.0155
H7	1.0163	2.0667	3.3395	3.8561	3.3482	5.0352		1.6371	2.5401	2.3148	4.2007	3.6500	2.4124
H8	1.0174	2.0596	2.7760	3.5162	3.2257	4.6970	1.6371		2.4060	2.9297	3.7311	2.5803	2.3437
H9	2.1615	1.0989	2.1584	3.4904	3.9126	4.4505	2.5401	2.4060		1.7653	2.4499	2.5350	3.3423
H10	2.0817	1.0949	2.1549	2.7636	2.9743	3.6830	2.3148	2.9297	1.7653		2.5510	3.0583	2.5643
H11	3.4087	2.1767	1.0920	2.1247	3.2860	2.5277	4.2007	3.7311	2.4499	2.5510		1.7638	3.3631
H12	2.6699	2.1556	1.0988	2.1327	2.8578	2.9335	3.6500	2.5803	2.5350	3.0583	1.7638		2.7047
H13	1.7265	2.2942	2.3478	1.9015	0.9825	3.0155	2.4124	2.3437	3.3423	2.5643	3.3631	2.7047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.627	N1	C2	H9	113.671
N1	C2	H10	107.495	C2	N1	H7	111.004
C2	N1	H8	110.343	C2	C3	C4	113.858
C2	C3	H11	111.269	C2	C3	H12	109.198
C3	C2	H9	109.407	C3	C2	H10	109.370
C3	C4	O5	114.961	C3	C4	O6	122.693
C4	C3	H11	107.392	C4	C3	H12	107.618
C4	O5	H13	108.961	O5	C4	O6	122.336
H7	N1	H8	107.225	H9	C2	H10	107.162
H11	C3	H12	107.237

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

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

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