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	hartrees
Energy at 0K	-323.498768
Energy at 298.15K	-323.508497
Nuclear repulsion energy	246.476923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3501	3477	6.27
2	A	3417	3393	0.76
3	A	3049	3028	6.48
4	A	3006	2986	23.08
5	A	2982	2962	721.52
6	A	2958	2937	8.19
7	A	2936	2916	138.61
8	A	1777	1765	381.29
9	A	1598	1587	24.52
10	A	1466	1456	114.80
11	A	1455	1445	75.07
12	A	1409	1399	7.63
13	A	1363	1354	11.48
14	A	1314	1305	9.89
15	A	1267	1258	2.72
16	A	1246	1237	17.99
17	A	1196	1188	86.72
18	A	1109	1102	7.75
19	A	1046	1039	6.88
20	A	1008	1001	49.64
21	A	982	975	25.65
22	A	929	922	1.48
23	A	890	884	22.58
24	A	833	828	42.72
25	A	785	779	20.06
26	A	671	666	8.58
27	A	557	554	1.57
28	A	477	473	8.35
29	A	398	396	10.22
30	A	321	319	7.00
31	A	286	284	11.70
32	A	196	194	4.50
33	A	87	86	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	1.903	0.583	0.145
C2	1.372	-0.704	-0.356
C3	0.010	-1.002	0.280
C4	-1.088	0.039	0.022
O5	-0.669	1.319	-0.057
O6	-2.258	-0.266	-0.080
H7	2.686	0.907	-0.423
H8	2.246	0.484	1.103
H9	2.058	-1.550	-0.178
H10	1.256	-0.607	-1.446
H11	-0.373	-1.968	-0.071
H12	0.125	-1.093	1.374
H13	0.336	1.320	0.049

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4800	2.4724	3.0424	2.6828	4.2522	1.0200	1.0217	2.1634	2.0892	3.4256	2.7347	1.7341
C2	1.4800		1.5325	2.5980	2.8901	3.6671	2.0794	2.0742	1.1033	1.0998	2.1737	2.1682	2.3099
C3	2.4724	1.5325		1.5350	2.4421	2.4118	3.3608	2.8076	2.1686	2.1645	1.0968	1.1040	2.3560
C4	3.0424	2.5980	1.5350		1.3496	1.2129	3.8977	3.5327	3.5302	2.8402	2.1323	2.1398	1.9155
O5	2.6828	2.8901	2.4421	1.3496		2.2439	3.4000	3.2464	3.9606	3.0571	3.3006	2.9146	1.0105
O6	4.2522	3.6671	2.4118	1.2129	2.2439		5.0921	4.7161	4.5040	3.7855	2.5400	2.9114	3.0423
H7	1.0200	2.0794	3.3608	3.8977	3.4000	5.0921		1.6430	2.5476	2.3194	4.2122	3.7126	2.4322
H8	1.0217	2.0742	2.8076	3.5327	3.2464	4.7161	1.6430		2.4110	2.9430	3.7746	2.6564	2.3361
H9	2.1634	1.1033	2.1686	3.5302	3.9606	4.5040	2.5476	2.4110		1.7717	2.4689	2.5210	3.3548
H10	2.0892	1.0998	2.1645	2.8402	3.0571	3.7855	2.3194	2.9430	1.7717		2.5290	3.0767	2.6062
H11	3.4256	2.1737	1.0968	2.1323	3.3006	2.5400	4.2122	3.7746	2.4689	2.5290		1.7616	3.3655
H12	2.7347	2.1682	1.1040	2.1398	2.9146	2.9114	3.7126	2.6564	2.5210	3.0767	1.7616		2.7604
H13	1.7341	2.3099	2.3560	1.9155	1.0105	3.0423	2.4322	2.3361	3.3548	2.6062	3.3655	2.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.299	N1	C2	H9	112.939
N1	C2	H10	107.241	C2	N1	H7	111.225
C2	N1	H8	110.681	C2	C3	C4	115.758
C2	C3	H11	110.428	C2	C3	H12	109.569
C3	C2	H9	109.645	C3	C2	H10	109.531
C3	C4	O5	115.540	C3	C4	O6	122.290
C4	C3	H11	107.058	C4	C3	H12	107.226
C4	O5	H13	107.640	O5	C4	O6	122.158
H7	N1	H8	107.163	H9	C2	H10	107.068
H11	C3	H12	106.344

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	N	-0.264
2	C	-0.115
3	C	-0.215
4	C	0.231
5	O	-0.234
6	O	-0.272
7	H	0.139
8	H	0.132
9	H	0.089
10	H	0.109
11	H	0.104
12	H	0.104
13	H	0.191

	x	y	z	Total
	6.385	-1.143	0.542	6.510
CHELPG
AIM
ESP

	x	y	z
x	9.478	0.342	0.088
y	0.342	7.753	-0.023
z	0.088	-0.023	6.183

<r²>	172.824
(<r²>)^1/2	13.146

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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