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	hartrees
Energy at 0K	-320.070830
Energy at 298.15K	-320.080989
Nuclear repulsion energy	248.320852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3385	11.65
2	A	3657	3301	3.88
3	A	3387	3058	691.80
4	A	3305	2983	4.73
5	A	3271	2953	19.18
6	A	3211	2898	18.69
7	A	3205	2893	40.20
8	A	1992	1798	397.48
9	A	1836	1657	47.16
10	A	1680	1516	5.31
11	A	1626	1468	11.03
12	A	1583	1429	343.77
13	A	1546	1395	32.91
14	A	1501	1354	4.04
15	A	1439	1299	6.32
16	A	1420	1282	14.22
17	A	1333	1203	133.63
18	A	1266	1143	15.58
19	A	1127	1017	16.99
20	A	1102	995	73.62
21	A	1073	969	149.63
22	A	1028	928	14.84
23	A	966	872	45.61
24	A	911	822	76.31
25	A	860	776	17.52
26	A	757	684	14.01
27	A	613	553	5.02
28	A	522	471	10.58
29	A	431	389	15.72
30	A	359	324	5.63
31	A	323	291	7.80
32	A	221	199	6.37
33	A	89	80	0.19

Atom	x (Å)	y (Å)	z (Å)
N1	1.906	0.554	0.140
C2	1.326	-0.713	-0.387
C3	-0.006	-1.004	0.322
C4	-1.078	0.043	0.028
O5	-0.628	1.303	-0.038
O6	-2.238	-0.237	-0.108
H7	2.621	0.940	-0.454
H8	2.248	0.460	1.083
H9	2.000	-1.553	-0.262
H10	1.155	-0.575	-1.446
H11	-0.401	-1.962	0.021
H12	0.158	-1.032	1.396
H13	0.354	1.358	0.072

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4898	2.4733	3.0297	2.6488	4.2268	1.0059	1.0072	2.1472	2.0867	3.4162	2.6744	1.7493
C2	1.4898		1.5369	2.5545	2.8297	3.6070	2.1004	2.0945	1.0843	1.0815	2.1705	2.1556	2.3335
C3	2.4733	1.5369		1.5272	2.4167	2.3993	3.3585	2.7935	2.1603	2.1579	1.0794	1.0868	2.4022
C4	3.0297	2.5545	1.5272		1.3397	1.2015	3.8362	3.5140	3.4797	2.7462	2.1167	2.1342	1.9445
O5	2.6488	2.8297	2.4167	1.3397		2.2297	3.2954	3.1997	3.8882	2.9479	3.2741	2.8513	0.9898
O6	4.2268	3.6070	2.3993	1.2015	2.2297		5.0115	4.6939	4.4408	3.6630	2.5234	2.9387	3.0493
H7	1.0059	2.1004	3.3585	3.8362	3.2954	5.0115		1.6524	2.5762	2.3297	4.2165	3.6577	2.3642
H8	1.0072	2.0945	2.7935	3.5140	3.1997	4.6939	1.6524		2.4339	2.9431	3.7437	2.5877	2.3266
H9	2.1472	1.0843	2.1603	3.4797	3.8882	4.4408	2.5762	2.4339		1.7531	2.4523	2.5326	3.3609
H10	2.0867	1.0815	2.1579	2.7462	2.9479	3.6630	2.3297	2.9431	1.7531		2.5488	3.0463	2.5852
H11	3.4162	2.1705	1.0794	2.1167	3.2741	2.5234	4.2165	3.7437	2.4523	2.5488		1.7516	3.4054
H12	2.6744	2.1556	1.0868	2.1342	2.8513	2.9387	3.6577	2.5877	2.5326	3.0463	1.7516		2.7395
H13	1.7493	2.3335	2.4022	1.9445	0.9898	3.0493	2.3642	2.3266	3.3609	2.5852	3.4054	2.7395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.591	N1	C2	H9	112.093
N1	C2	H10	107.431	C2	N1	H7	113.192
C2	N1	H8	112.592	C2	C3	C4	112.952
C2	C3	H11	110.900	C2	C3	H12	109.286
C3	C2	H9	109.804	C3	C2	H10	109.778
C3	C4	O5	114.757	C3	C4	O6	122.657
C4	C3	H11	107.345	C4	C3	H12	108.282
C4	O5	H13	112.309	O5	C4	O6	122.572
H7	N1	H8	110.326	H9	C2	H10	108.087
H11	C3	H12	107.915

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

using model chemistry: HF/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	-0.827
2	C	-0.232
3	C	-0.573
4	C	0.900
5	O	-0.763
6	O	-0.606
7	H	0.331
8	H	0.323
9	H	0.223
10	H	0.247
11	H	0.266
12	H	0.250
13	H	0.462

	x	y	z	Total
	7.162	-1.814	0.655	7.417
CHELPG
AIM
ESP

	x	y	z
x	6.701	0.642	0.169
y	0.642	5.213	-0.025
z	0.169	-0.025	4.392

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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