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	hartrees
Energy at 0K	-323.270949
Energy at 298.15K	-323.280867
HF Energy	-321.991809
Nuclear repulsion energy	249.031080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3642	3458	13.14
2	A	3548	3369	2.30
3	A	3311	3144	757.67
4	A	3174	3013	3.89
5	A	3139	2980	14.28
6	A	3087	2931	8.11
7	A	3085	2928	42.05
8	A	1845	1752	340.88
9	A	1656	1572	28.98
10	A	1539	1461	5.81
11	A	1502	1426	232.74
12	A	1482	1407	11.50
13	A	1428	1356	10.16
14	A	1388	1317	8.95
15	A	1329	1262	8.08
16	A	1309	1243	15.12
17	A	1271	1207	70.03
18	A	1161	1102	7.50
19	A	1111	1054	6.13
20	A	1037	984	6.74
21	A	1002	951	78.00
22	A	974	925	17.45
23	A	929	882	16.98
24	A	878	833	50.27
25	A	827	785	22.64
26	A	707	671	8.05
27	A	589	559	2.11
28	A	495	470	8.53
29	A	409	389	12.82
30	A	326	310	7.74
31	A	288	273	9.85
32	A	209	198	4.32
33	A	87	83	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	1.899	0.563	0.147
C2	1.343	-0.688	-0.377
C3	0.016	-0.980	0.297
C4	-1.075	0.037	0.027
O5	-0.670	1.309	-0.055
O6	-2.233	-0.274	-0.087
H7	2.685	0.874	-0.405
H8	2.232	0.430	1.092
H9	2.012	-1.537	-0.247
H10	1.187	-0.555	-1.443
H11	-0.368	-1.944	-0.010
H12	0.161	-1.023	1.376
H13	0.312	1.320	0.058

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4660	2.4394	3.0228	2.6831	4.2226	1.0094	1.0110	2.1389	2.0702	3.3841	2.6548	1.7612
C2	1.4660		1.5174	2.5566	2.8543	3.6120	2.0597	2.0495	1.0878	1.0856	2.1543	2.1408	2.2994
C3	2.4394	1.5174		1.5148	2.4148	2.3878	3.3251	2.7450	2.1428	2.1403	1.0827	1.0897	2.3309
C4	3.0228	2.5566	1.5148		1.3378	1.2043	3.8761	3.4969	3.4752	2.7618	2.1036	2.1147	1.8897
O5	2.6831	2.8543	2.4148	1.3378		2.2245	3.4010	3.2421	3.9149	2.9754	3.2676	2.8597	0.9882
O6	4.2226	3.6120	2.3878	1.2043	2.2245		5.0600	4.6718	4.4316	3.6900	2.5050	2.9043	3.0060
H7	1.0094	2.0597	3.3251	3.8761	3.4010	5.0600		1.6262	2.5081	2.3161	4.1739	3.6254	2.4587
H8	1.0110	2.0495	2.7450	3.4969	3.2421	4.6718	1.6262		2.3896	2.9141	3.6901	2.5463	2.3557
H9	2.1389	1.0878	2.1428	3.4752	3.9149	4.4316	2.5081	2.3896		1.7532	2.4262	2.5144	3.3382
H10	2.0702	1.0856	2.1403	2.7618	2.9754	3.6900	2.3161	2.9141	1.7532		2.5299	3.0363	2.5570
H11	3.3841	2.1543	1.0827	2.1036	3.2676	2.5050	4.1739	3.6901	2.4262	2.5299		1.7466	3.3351
H12	2.6548	2.1408	1.0897	2.1147	2.8597	2.9043	3.6254	2.5463	2.5144	3.0363	1.7466		2.6927
H13	1.7612	2.2994	2.3309	1.8897	0.9882	3.0060	2.4587	2.3557	3.3382	2.5570	3.3351	2.6927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.693	N1	C2	H9	112.931
N1	C2	H10	107.520	C2	N1	H7	111.287
C2	N1	H8	110.319	C2	C3	C4	114.949
C2	C3	H11	110.787	C2	C3	H12	109.304
C3	C2	H9	109.567	C3	C2	H10	109.505
C3	C4	O5	115.536	C3	C4	O6	122.432
C4	C3	H11	106.981	C4	C3	H12	107.454
C4	O5	H13	107.717	O5	C4	O6	122.022
H7	N1	H8	107.196	H9	C2	H10	107.542
H11	C3	H12	107.025

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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