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	hartrees
Energy at 0K	-62.933522
Energy at 298.15K	-62.943347
Nuclear repulsion energy	136.595645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3502	5.02
2	A	3501	3390	0.99
3	A	3142	3043	25.30
4	A	3117	3019	38.79
5	A	3049	2953	21.42
6	A	3038	2942	53.75
7	A	2823	2734	972.47
8	A	1712	1658	346.22
9	A	1680	1627	80.89
10	A	1522	1473	9.43
11	A	1480	1434	30.05
12	A	1465	1419	190.77
13	A	1410	1366	15.94
14	A	1361	1318	9.40
15	A	1303	1262	3.49
16	A	1278	1237	18.62
17	A	1213	1175	130.54
18	A	1143	1107	20.11
19	A	1131	1095	137.06
20	A	1071	1037	14.73
21	A	995	964	29.58
22	A	938	908	3.99
23	A	911	882	73.51
24	A	853	826	65.65
25	A	792	767	8.19
26	A	657	636	10.41
27	A	545	528	2.69
28	A	480	465	10.09
29	A	425	412	10.48
30	A	350	339	2.39
31	A	310	300	14.33
32	A	201	194	7.75
33	A	86	84	0.20

Atom	x (Å)	y (Å)	z (Å)
N1	1.901	0.585	0.137
C2	1.375	-0.742	-0.358
C3	-0.007	-1.046	0.293
C4	-1.089	0.043	0.024
O5	-0.611	1.340	-0.043
O6	-2.302	-0.227	-0.097
H7	2.626	0.981	-0.467
H8	2.239	0.544	1.105
H9	2.077	-1.571	-0.150
H10	1.264	-0.659	-1.451
H11	-0.404	-2.003	-0.079
H12	0.107	-1.145	1.390
H13	0.416	1.333	0.050

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5099	2.5147	3.0407	2.6296	4.2874	1.0241	1.0257	2.1820	2.1150	3.4716	2.7890	1.6652
C2	1.5099		1.5580	2.6139	2.8942	3.7225	2.1315	2.1299	1.1061	1.1021	2.1983	2.1965	2.3217
C3	2.5147	1.5580		1.5582	2.4839	2.4679	3.4089	2.8687	2.1941	2.1930	1.1005	1.1067	2.4287
C4	3.0407	2.6139	1.5582		1.3837	1.2489	3.8631	3.5345	3.5574	2.8644	2.1593	2.1691	1.9827
O5	2.6296	2.8942	2.4839	1.3837		2.3059	3.2849	3.1740	3.9636	3.0810	3.3488	2.9566	1.0317
O6	4.2874	3.7225	2.4679	1.2489	2.3059		5.0880	4.7601	4.5809	3.8395	2.5993	2.9757	3.1378
H7	1.0241	2.1315	3.4089	3.8631	3.2849	5.0880		1.6774	2.6298	2.3472	4.2698	3.7835	2.2970
H8	1.0257	2.1299	2.8687	3.5345	3.1740	4.7601	1.6774		2.4647	2.9879	3.8560	2.7345	2.2491
H9	2.1820	1.1061	2.1941	3.5574	3.9636	4.5809	2.6298	2.4647		1.7848	2.5185	2.5362	3.3516
H10	2.1150	1.1021	2.1930	2.8644	3.0810	3.8395	2.3472	2.9879	1.7848		2.5436	3.1057	2.6342
H11	3.4716	2.1983	1.1005	2.1593	3.3488	2.5993	4.2698	3.8560	2.5185	2.5436		1.7760	3.4374
H12	2.7890	2.1965	1.1067	2.1691	2.9566	2.9757	3.7835	2.7345	2.5362	3.1057	1.7760		2.8340
H13	1.6652	2.3217	2.4287	1.9827	1.0317	3.1378	2.2970	2.2491	3.3516	2.6342	3.4374	2.8340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.098	N1	C2	H9	112.119
N1	C2	H10	107.105	C2	N1	H7	113.129
C2	N1	H8	112.888	C2	C3	C4	114.032
C2	C3	H11	110.378	C2	C3	H12	109.877
C3	C2	H9	109.726	C3	C2	H10	109.870
C3	C4	O5	115.066	C3	C4	O6	122.701
C4	C3	H11	107.366	C4	C3	H12	107.767
C4	O5	H13	109.478	O5	C4	O6	122.218
H7	N1	H8	109.839	H9	C2	H10	107.850
H11	C3	H12	107.150

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

using model chemistry: B3LYP/CEP-31G

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	-0.601
2	C	-0.287
3	C	-0.147
4	C	-0.171
5	O	-0.298
6	O	-0.107
7	H	0.288
8	H	0.272
9	H	0.181
10	H	0.172
11	H	0.184
12	H	0.143
13	H	0.371

	x	y	z	Total
	7.767	-1.982	0.672	8.044
CHELPG
AIM
ESP

	x	y	z
x	8.416	0.558	0.078
y	0.558	6.482	-0.059
z	0.078	-0.059	5.128

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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