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	hartrees
Energy at 0K	-322.971711
Energy at 298.15K	-322.981666
HF Energy	-321.954554
Nuclear repulsion energy	247.690472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3454	8.95
2	A	3540	3364	0.31
3	A	3379	3210	727.07
4	A	3172	3014	6.53
5	A	3140	2983	19.68
6	A	3079	2926	6.99
7	A	3068	2915	50.37
8	A	1851	1759	313.21
9	A	1651	1568	32.52
10	A	1535	1459	14.29
11	A	1520	1444	225.50
12	A	1479	1406	11.71
13	A	1439	1367	7.80
14	A	1385	1316	11.28
15	A	1333	1266	6.97
16	A	1306	1241	16.27
17	A	1266	1203	82.47
18	A	1160	1102	8.84
19	A	1108	1053	4.23
20	A	1044	992	10.19
21	A	1016	965	93.80
22	A	976	927	11.02
23	A	938	891	25.40
24	A	888	844	44.70
25	A	829	788	14.04
26	A	703	668	8.23
27	A	583	554	2.91
28	A	497	472	9.60
29	A	418	397	14.69
30	A	343	326	5.56
31	A	290	275	7.46
32	A	214	203	4.67
33	A	88	84	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.907	0.568	0.143
C2	1.348	-0.692	-0.383
C3	0.018	-0.987	0.311
C4	-1.083	0.038	0.029
O5	-0.673	1.316	-0.045
O6	-2.241	-0.276	-0.100
H7	2.681	0.886	-0.431
H8	2.272	0.420	1.079
H9	2.027	-1.545	-0.260
H10	1.178	-0.554	-1.455
H11	-0.369	-1.962	0.010
H12	0.176	-1.018	1.397
H13	0.306	1.319	0.072

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4747	2.4526	3.0388	2.6926	4.2403	1.0150	1.0162	2.1540	2.0836	3.4057	2.6623	1.7696
C2	1.4747		1.5295	2.5720	2.8687	3.6248	2.0659	2.0557	1.0971	1.0942	2.1719	2.1563	2.3103
C3	2.4526	1.5295		1.5303	2.4299	2.4034	3.3397	2.7660	2.1625	2.1564	1.0916	1.0981	2.3363
C4	3.0388	2.5720	1.5303		1.3437	1.2070	3.8862	3.5360	3.5021	2.7684	2.1244	2.1384	1.8904
O5	2.6926	2.8687	2.4299	1.3437		2.2354	3.4038	3.2767	3.9395	2.9846	3.2925	2.8718	0.9863
O6	4.2403	3.6248	2.4034	1.2070	2.2354		5.0689	4.7162	4.4561	3.6882	2.5222	2.9383	3.0110
H7	1.0150	2.0659	3.3397	3.8862	3.4038	5.0689		1.6333	2.5228	2.3197	4.1964	3.6398	2.4663
H8	1.0162	2.0557	2.7660	3.5360	3.2767	4.7162	1.6333		2.3903	2.9269	3.7137	2.5619	2.3844
H9	2.1540	1.0971	2.1625	3.5021	3.9395	4.4561	2.5228	2.3903		1.7694	2.4471	2.5399	3.3578
H10	2.0836	1.0942	2.1564	2.7684	2.9846	3.6882	2.3197	2.9269	1.7694		2.5532	3.0581	2.5692
H11	3.4057	2.1719	1.0916	2.1244	3.2925	2.5222	4.1964	3.7137	2.4471	2.5532		1.7641	3.3509
H12	2.6623	2.1563	1.0981	2.1384	2.8718	2.9383	3.6398	2.5619	2.5399	3.0581	1.7641		2.6901
H13	1.7696	2.3103	2.3363	1.8904	0.9863	3.0110	2.4663	2.3844	3.3578	2.5692	3.3509	2.6901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.443	N1	C2	H9	112.947
N1	C2	H10	107.487	C2	N1	H7	110.800
C2	N1	H8	109.870	C2	C3	C4	114.407
C2	C3	H11	110.807	C2	C3	H12	109.197
C3	C2	H9	109.743	C3	C2	H10	109.438
C3	C4	O5	115.297	C3	C4	O6	122.367
C4	C3	H11	107.055	C4	C3	H12	107.759
C4	O5	H13	107.462	O5	C4	O6	122.329
H7	N1	H8	107.045	H9	C2	H10	107.700
H11	C3	H12	107.341

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)