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	hartrees
Energy at 0K	-321.851679
Energy at 298.15K	-321.861512
Nuclear repulsion energy	243.749546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3350	1.99
2	A	3278	3256	0.12
3	A	3060	3040	8.81
4	A	3035	3015	17.57
5	A	2966	2946	16.65
6	A	2958	2939	35.09
7	A	2242	2227	921.31
8	A	1726	1715	457.48
9	A	1656	1645	13.07
10	A	1565	1555	160.20
11	A	1520	1510	10.48
12	A	1487	1477	6.64
13	A	1380	1371	9.33
14	A	1333	1324	4.31
15	A	1301	1293	6.47
16	A	1253	1245	7.08
17	A	1218	1210	83.98
18	A	1150	1142	74.84
19	A	1123	1116	57.92
20	A	1022	1016	8.63
21	A	970	964	4.75
22	A	919	913	10.24
23	A	886	881	25.45
24	A	810	805	40.63
25	A	751	746	9.99
26	A	664	659	15.95
27	A	546	542	5.91
28	A	479	476	11.38
29	A	417	415	8.63
30	A	373	371	13.76
31	A	337	335	8.53
32	A	201	200	3.87
33	A	89	88	0.51

Atom	x (Å)	y (Å)	z (Å)
N1	1.875	0.597	0.147
C2	1.370	-0.750	-0.362
C3	-0.008	-1.051	0.288
C4	-1.090	0.056	0.017
O5	-0.597	1.332	-0.055
O6	-2.294	-0.222	-0.083
H7	2.636	0.970	-0.446
H8	2.207	0.524	1.125
H9	2.089	-1.563	-0.156
H10	1.253	-0.650	-1.452
H11	-0.411	-1.999	-0.093
H12	0.117	-1.156	1.383
H13	0.481	1.279	0.057

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5260	2.5055	3.0168	2.5862	4.2544	1.0345	1.0362	2.1915	2.1207	3.4676	2.7734	1.5547
C2	1.5260		1.5520	2.6161	2.8804	3.7118	2.1379	2.1299	1.1046	1.1010	2.1918	2.1857	2.2547
C3	2.5055	1.5520		1.5714	2.4784	2.4600	3.4074	2.8436	2.2037	2.1857	1.0992	1.1070	2.3915
C4	3.0168	2.6161	1.5714		1.3707	1.2391	3.8645	3.5101	3.5719	2.8548	2.1669	2.1887	1.9915
O5	2.5862	2.8804	2.4784	1.3707		2.3014	3.2759	3.1476	3.9503	3.0505	3.3368	2.9610	1.0842
O6	4.2544	3.7118	2.4600	1.2391	2.3014		5.0845	4.7197	4.5842	3.8263	2.5890	2.9721	3.1574
H7	1.0345	2.1379	3.4074	3.8645	3.2759	5.0845		1.6891	2.6076	2.3555	4.2694	3.7699	2.2344
H8	1.0362	2.1299	2.8436	3.5101	3.1476	4.7197	1.6891		2.4518	2.9885	3.8353	2.6942	2.1665
H9	2.1915	1.1046	2.2037	3.5719	3.9503	4.5842	2.6076	2.4518		1.7915	2.5392	2.5347	3.2725
H10	2.1207	1.1010	2.1857	2.8548	3.0505	3.8263	2.3555	2.9885	1.7915		2.5372	3.0957	2.5683
H11	3.4676	2.1918	1.0992	2.1669	3.3368	2.5890	4.2694	3.8353	2.5392	2.5372		1.7802	3.4008
H12	2.7734	2.1857	1.1070	2.1887	2.9610	2.9721	3.7699	2.6942	2.5347	3.0957	1.7802		2.7967
H13	1.5547	2.2547	2.3915	1.9915	1.0842	3.1574	2.2344	2.1665	3.2725	2.5683	3.4008	2.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.978	N1	C2	H9	111.832
N1	C2	H10	106.540	C2	N1	H7	111.790
C2	N1	H8	111.017	C2	C3	C4	113.767
C2	C3	H11	110.359	C2	C3	H12	109.431
C3	C2	H9	110.971	C3	C2	H10	109.781
C3	C4	O5	114.615	C3	C4	O6	121.709
C4	C3	H11	107.132	C4	C3	H12	108.358
C4	O5	H13	107.868	O5	C4	O6	123.647
H7	N1	H8	109.320	H9	C2	H10	108.630
H11	C3	H12	107.584

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

using model chemistry: BLYP/3-21G*

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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Number	Element	Mulliken
1	N	-0.632
2	C	-0.248
3	C	-0.459
4	C	0.582
5	O	-0.540
6	O	-0.458
7	H	0.291
8	H	0.286
9	H	0.190
10	H	0.217
11	H	0.212
12	H	0.200
13	H	0.359

	x	y	z	Total
	7.171	-1.379	0.578	7.325
CHELPG
AIM
ESP

	x	y	z
x	7.821	0.583	0.120
y	0.583	6.017	-0.056
z	0.120	-0.056	4.690

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G*

States and conformations

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