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	hartrees
Energy at 0K	-322.799902
Energy at 298.15K	-322.809790
Nuclear repulsion energy	246.704171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3409	4.38
2	A	3513	3325	0.49
3	A	3463	3278	536.65
4	A	3165	2996	6.34
5	A	3128	2961	20.50
6	A	3075	2910	6.40
7	A	3060	2897	47.99
8	A	1928	1825	332.87
9	A	1722	1630	38.73
10	A	1569	1485	6.61
11	A	1530	1448	344.83
12	A	1524	1443	3.26
13	A	1462	1383	8.14
14	A	1415	1340	4.85
15	A	1360	1287	3.56
16	A	1342	1270	22.90
17	A	1292	1223	52.29
18	A	1184	1120	5.74
19	A	1123	1063	5.78
20	A	1070	1012	22.63
21	A	1010	956	32.24
22	A	968	916	69.03
23	A	919	870	50.66
24	A	897	849	59.89
25	A	838	793	15.45
26	A	712	674	11.97
27	A	588	557	4.87
28	A	500	473	10.20
29	A	406	384	16.53
30	A	335	317	9.79
31	A	283	268	5.54
32	A	205	194	4.09
33	A	87	83	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	1.934	0.567	0.134
C2	1.352	-0.688	-0.382
C3	0.024	-0.975	0.323
C4	-1.086	0.033	0.030
O5	-0.711	1.323	-0.037
O6	-2.239	-0.299	-0.110
H7	2.711	0.870	-0.452
H8	2.315	0.416	1.068
H9	2.024	-1.552	-0.266
H10	1.178	-0.555	-1.457
H11	-0.361	-1.958	0.038
H12	0.183	-0.994	1.412
H13	0.270	1.379	0.078

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4762	2.4622	3.0690	2.7563	4.2692	1.0191	1.0203	2.1582	2.0883	3.4141	2.6718	1.8531
C2	1.4762		1.5310	2.5761	2.9018	3.6227	2.0683	2.0608	1.1003	1.0969	2.1742	2.1630	2.3785
C3	2.4622	1.5310		1.5277	2.4392	2.4010	3.3504	2.7818	2.1633	2.1621	1.0941	1.1007	2.3794
C4	3.0690	2.5761	1.5277		1.3453	1.2080	3.9183	3.5766	3.5032	2.7719	2.1196	2.1395	1.9111
O5	2.7563	2.9018	2.4392	1.3453		2.2302	3.4769	3.3465	3.9746	3.0188	3.3012	2.8759	0.9887
O6	4.2692	3.6227	2.4010	1.2080	2.2302		5.0981	4.7580	4.4459	3.6819	2.5104	2.9440	3.0243
H7	1.0191	2.0683	3.3504	3.9183	3.4769	5.0981		1.6353	2.5243	2.3219	4.2047	3.6526	2.5501
H8	1.0203	2.0608	2.7818	3.5766	3.3465	4.7580	1.6353		2.3952	2.9344	3.7228	2.5791	2.4681
H9	2.1582	1.1003	2.1633	3.5032	3.9746	4.4459	2.5243	2.3952		1.7679	2.4384	2.5522	3.4333
H10	2.0883	1.0969	2.1621	2.7719	3.0188	3.6819	2.3219	2.9344	1.7679		2.5637	3.0677	2.6314
H11	3.4141	2.1742	1.0941	2.1196	3.3012	2.5104	4.2047	3.7228	2.4384	2.5637		1.7640	3.3971
H12	2.6718	2.1630	1.1007	2.1395	2.8759	2.9440	3.6526	2.5791	2.5522	3.0677	1.7640		2.7242
H13	1.8531	2.3785	2.3794	1.9111	0.9887	3.0243	2.5501	2.4681	3.4333	2.6314	3.3971	2.7242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.908	N1	C2	H9	112.977
N1	C2	H10	107.591	C2	N1	H7	110.629
C2	N1	H8	109.933	C2	C3	C4	114.749
C2	C3	H11	110.736	C2	C3	H12	109.456
C3	C2	H9	109.510	C3	C2	H10	109.616
C3	C4	O5	116.068	C3	C4	O6	122.285
C4	C3	H11	106.724	C4	C3	H12	107.872
C4	O5	H13	108.981	O5	C4	O6	121.634
H7	N1	H8	106.613	H9	C2	H10	107.148
H11	C3	H12	106.973

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

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

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