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	hartrees
Energy at 0K	-321.940400
Energy at 298.15K	-321.950469
Nuclear repulsion energy	248.784379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3932	3556	373.29
2	A	3828	3462	4.64
3	A	3753	3395	3.01
4	A	3281	2967	17.76
5	A	3237	2928	44.27
6	A	3185	2881	23.17
7	A	3177	2873	62.36
8	A	2034	1839	492.61
9	A	1848	1671	49.38
10	A	1653	1495	3.78
11	A	1602	1449	29.61
12	A	1579	1428	431.47
13	A	1559	1410	9.62
14	A	1503	1360	5.56
15	A	1445	1307	4.57
16	A	1418	1282	2.87
17	A	1355	1225	64.32
18	A	1255	1135	8.68
19	A	1165	1054	14.98
20	A	1119	1012	20.44
21	A	1058	957	25.88
22	A	997	902	65.54
23	A	951	860	50.05
24	A	900	814	45.06
25	A	867	784	79.04
26	A	768	694	22.86
27	A	624	565	8.19
28	A	524	474	10.17
29	A	418	378	19.17
30	A	345	312	9.62
31	A	281	254	2.39
32	A	207	188	4.21
33	A	84	76	1.32

Atom	x (Å)	y (Å)	z (Å)
N1	1.945	0.565	0.126
C2	1.356	-0.677	-0.373
C3	0.025	-0.962	0.323
C4	-1.092	0.031	0.028
O5	-0.739	1.304	-0.032
O6	-2.212	-0.309	-0.115
H7	2.692	0.875	-0.459
H8	2.320	0.441	1.044
H9	2.014	-1.532	-0.243
H10	1.195	-0.562	-1.439
H11	-0.347	-1.939	0.049
H12	0.174	-0.971	1.401
H13	0.199	1.415	0.078

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4631	2.4614	3.0851	2.7883	4.2547	0.9980	0.9993	2.1309	2.0697	3.3955	2.6687	1.9424
C2	1.4631		1.5290	2.5795	2.9034	3.5959	2.0497	2.0469	1.0868	1.0841	2.1608	2.1521	2.4328
C3	2.4614	1.5290		1.5229	2.4172	2.3707	3.3314	2.7851	2.1457	2.1527	1.0807	1.0885	2.3955
C4	3.0851	2.5795	1.5229		1.3223	1.1792	3.9069	3.5835	3.4878	2.7807	2.1065	2.1196	1.8930
O5	2.7883	2.9034	2.4172	1.3223		2.1859	3.4834	3.3555	3.9583	3.0332	3.2678	2.8397	0.9508
O6	4.2547	3.5959	2.3707	1.1792	2.1859		5.0559	4.7375	4.4013	3.6634	2.4826	2.9036	2.9699
H7	0.9980	2.0497	3.3314	3.9069	3.4834	5.0559		1.6084	2.5101	2.2945	4.1723	3.6342	2.6062
H8	0.9993	2.0469	2.7851	3.5835	3.3555	4.7375	1.6084		2.3759	2.9050	3.7103	2.5936	2.5259
H9	2.1309	1.0868	2.1457	3.4878	3.9583	4.4013	2.5101	2.3759		1.7444	2.4133	2.5307	3.4760
H10	2.0697	1.0841	2.1527	2.7807	3.0332	3.6634	2.2945	2.9050	1.7444		2.5470	3.0457	2.6833
H11	3.3955	2.1608	1.0807	2.1065	3.2678	2.4826	4.1723	3.7103	2.4133	2.5470		1.7424	3.3981
H12	2.6687	2.1521	1.0885	2.1196	2.8397	2.9036	3.6342	2.5936	2.5307	3.0457	1.7424		2.7284
H13	1.9424	2.4328	2.3955	1.8930	0.9508	2.9699	2.6062	2.5259	3.4760	2.6833	3.3981	2.7284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.680	N1	C2	H9	112.536
N1	C2	H10	107.765	C2	N1	H7	111.373
C2	N1	H8	111.052	C2	C3	C4	115.389
C2	C3	H11	110.606	C2	C3	H12	109.457
C3	C2	H9	109.057	C3	C2	H10	109.765
C3	C4	O5	116.148	C3	C4	O6	122.129
C4	C3	H11	106.777	C4	C3	H12	107.348
C4	O5	H13	111.727	O5	C4	O6	121.709
H7	N1	H8	107.278	H9	C2	H10	106.941
H11	C3	H12	106.879

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

using model chemistry: HF/6-311G*

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	-0.886
2	C	-0.254
3	C	-0.557
4	C	0.630
5	O	-0.624
6	O	-0.438
7	H	0.362
8	H	0.351
9	H	0.218
10	H	0.234
11	H	0.258
12	H	0.233
13	H	0.473

	x	y	z	Total
	6.618	-1.314	0.643	6.777
CHELPG
AIM
ESP

	x	y	z
x	7.340	0.478	0.119
y	0.478	6.062	0.005
z	0.119	0.005	5.167

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G*

States and conformations

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