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	hartrees
Energy at 0K	-321.906570
Energy at 298.15K	-321.916588
Nuclear repulsion energy	248.667479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3926	3555	428.11
2	A	3820	3459	9.80
3	A	3736	3383	7.96
4	A	3270	2961	12.91
5	A	3218	2914	34.88
6	A	3171	2871	9.49
7	A	3157	2859	61.15
8	A	2037	1844	458.75
9	A	1791	1622	35.90
10	A	1638	1483	2.23
11	A	1587	1437	19.61
12	A	1565	1417	371.46
13	A	1547	1401	20.52
14	A	1491	1350	7.11
15	A	1429	1294	3.86
16	A	1407	1274	6.97
17	A	1352	1224	50.94
18	A	1243	1125	6.80
19	A	1164	1054	12.49
20	A	1108	1003	15.65
21	A	1048	949	16.41
22	A	988	895	50.83
23	A	942	853	60.17
24	A	892	808	25.87
25	A	849	769	68.50
26	A	767	695	21.11
27	A	623	564	7.14
28	A	522	472	10.39
29	A	414	375	15.85
30	A	337	305	10.91
31	A	269	244	3.12
32	A	201	182	4.81
33	A	85	77	1.44

Atom	x (Å)	y (Å)	z (Å)
N1	1.952	0.566	0.124
C2	1.359	-0.674	-0.373
C3	0.027	-0.958	0.324
C4	-1.093	0.031	0.028
O5	-0.748	1.304	-0.032
O6	-2.212	-0.314	-0.116
H7	2.711	0.862	-0.454
H8	2.311	0.444	1.050
H9	2.013	-1.533	-0.242
H10	1.195	-0.560	-1.440
H11	-0.342	-1.938	0.052
H12	0.178	-0.961	1.403
H13	0.193	1.407	0.074

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4612	2.4634	3.0935	2.8035	4.2629	0.9989	1.0003	2.1317	2.0704	3.3963	2.6672	1.9502
C2	1.4612		1.5300	2.5825	2.9094	3.5983	2.0473	2.0447	1.0884	1.0855	2.1612	2.1520	2.4260
C3	2.4634	1.5300		1.5234	2.4176	2.3713	3.3348	2.7765	2.1436	2.1533	1.0816	1.0892	2.3838
C4	3.0935	2.5825	1.5234		1.3207	1.1795	3.9236	3.5782	3.4883	2.7825	2.1071	2.1190	1.8843
O5	2.8035	2.9094	2.4176	1.3207		2.1836	3.5123	3.3566	3.9644	3.0383	3.2681	2.8369	0.9526
O6	4.2629	3.5983	2.3713	1.1795	2.1836		5.0727	4.7320	4.3995	3.6641	2.4827	2.9049	2.9634
H7	0.9989	2.0473	3.3348	3.9236	3.5123	5.0727		1.6115	2.5037	2.2998	4.1727	3.6314	2.6295
H8	1.0003	2.0447	2.7765	3.5782	3.3566	4.7320	1.6115		2.3809	2.9074	3.7023	2.5785	2.5226
H9	2.1317	1.0884	2.1436	3.4883	3.9644	4.3995	2.5037	2.3809		1.7471	2.4072	2.5298	3.4720
H10	2.0704	1.0855	2.1533	2.7825	3.0383	3.6641	2.2998	2.9074	1.7471		2.5470	3.0462	2.6765
H11	3.3963	2.1612	1.0816	2.1071	3.2681	2.4827	4.1727	3.7023	2.4072	2.5470		1.7464	3.3870
H12	2.6672	2.1520	1.0892	2.1190	2.8369	2.9049	3.6314	2.5785	2.5298	3.0462	1.7464		2.7152
H13	1.9502	2.4260	2.3838	1.8843	0.9526	2.9634	2.6295	2.5226	3.4720	2.6765	3.3870	2.7152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.863	N1	C2	H9	112.643
N1	C2	H10	107.867	C2	N1	H7	111.262
C2	N1	H8	110.950	C2	C3	C4	115.515
C2	C3	H11	110.517	C2	C3	H12	109.345
C3	C2	H9	108.739	C3	C2	H10	109.662
C3	C4	O5	116.255	C3	C4	O6	122.127
C4	C3	H11	106.743	C4	C3	H12	107.231
C4	O5	H13	110.928	O5	C4	O6	121.604
H7	N1	H8	107.429	H9	C2	H10	106.964
H11	C3	H12	107.119

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

using model chemistry: HF/6-31G(2df,p)

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	-0.671
2	C	-0.152
3	C	-0.351
4	C	0.581
5	O	-0.522
6	O	-0.439
7	H	0.284
8	H	0.278
9	H	0.135
10	H	0.153
11	H	0.174
12	H	0.152
13	H	0.378

	x	y	z	Total
	6.289	-1.080	0.629	6.411
CHELPG
AIM
ESP

	x	y	z
x	7.506	0.419	0.119
y	0.419	6.195	0.013
z	0.119	0.013	5.310

<r²>	171.969
(<r²>)^1/2	13.114

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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