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	hartrees
Energy at 0K	-323.364715
Energy at 298.15K	-323.374463
HF Energy	-323.364715
Nuclear repulsion energy	245.893590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3436	3.94
2	A	3401	3345	0.53
3	A	3071	3020	7.26
4	A	3030	2980	21.52
5	A	2971	2922	8.53
6	A	2956	2908	49.97
7	A	2915	2867	803.80
8	A	1810	1780	344.68
9	A	1639	1612	27.79
10	A	1501	1476	189.64
11	A	1485	1461	38.58
12	A	1441	1417	6.72
13	A	1383	1360	12.14
14	A	1329	1307	10.61
15	A	1285	1264	1.75
16	A	1260	1240	20.21
17	A	1215	1195	77.39
18	A	1120	1102	6.38
19	A	1060	1042	4.91
20	A	1018	1002	67.48
21	A	1002	986	33.48
22	A	938	923	1.47
23	A	903	888	27.47
24	A	848	834	39.61
25	A	790	777	17.33
26	A	671	660	9.52
27	A	558	549	2.01
28	A	478	470	10.20
29	A	406	399	12.42
30	A	332	326	6.52
31	A	298	293	11.37
32	A	201	198	3.58
33	A	90	89	0.28

Atom	x (Å)	y (Å)	z (Å)
N1	1.857	0.577	0.128
C2	1.340	-0.714	-0.370
C3	-0.001	-1.017	0.314
C4	-1.077	0.043	0.029
O5	-0.594	1.301	-0.031
O6	-2.254	-0.221	-0.116
H7	2.621	0.924	-0.457
H8	2.219	0.478	1.081
H9	2.035	-1.568	-0.233
H10	1.180	-0.600	-1.455
H11	-0.394	-2.000	0.016
H12	0.154	-1.049	1.410
H13	0.395	1.261	0.081

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4768	2.4547	2.9833	2.5606	4.1945	1.0232	1.0245	2.1821	2.0857	3.4235	2.6813	1.6141
C2	1.4768		1.5357	2.5641	2.8140	3.6368	2.0810	2.0735	1.1088	1.1032	2.1936	2.1655	2.2351
C3	2.4547	1.5357		1.5373	2.4179	2.4282	3.3521	2.7843	2.1782	2.1677	1.0999	1.1074	2.3236
C4	2.9833	2.5641	1.5373		1.3489	1.2152	3.8324	3.4872	3.5132	2.7762	2.1538	2.1485	1.9109
O5	2.5606	2.8140	2.4179	1.3489		2.2539	3.2655	3.1352	3.8964	2.9646	3.3074	2.8570	0.9966
O6	4.1945	3.6368	2.4282	1.2152	2.2539		5.0195	4.6832	4.4963	3.7048	2.5764	2.9688	3.0418
H7	1.0232	2.0810	3.3521	3.8324	3.2655	5.0195		1.6507	2.5694	2.3231	4.2268	3.6699	2.3149
H8	1.0245	2.0735	2.7843	3.4872	3.1352	4.6832	1.6507		2.4387	2.9456	3.7560	2.5901	2.2223
H9	2.1821	1.1088	2.1782	3.5132	3.8964	4.4963	2.5694	2.4387		1.7781	2.4796	2.5508	3.2841
H10	2.0857	1.1032	2.1677	2.7762	2.9646	3.7048	2.3231	2.9456	1.7781		2.5695	3.0768	2.5372
H11	3.4235	2.1936	1.0999	2.1538	3.3074	2.5764	4.2268	3.7560	2.4796	2.5695		1.7743	3.3553
H12	2.6813	2.1655	1.1074	2.1485	2.8570	2.9688	3.6699	2.5901	2.5508	3.0768	1.7743		2.6759
H13	1.6141	2.2351	2.3236	1.9109	0.9966	3.0418	2.3149	2.2223	3.2841	2.5372	3.3553	2.6759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.127	N1	C2	H9	114.370
N1	C2	H10	106.988	C2	N1	H7	111.397
C2	N1	H8	110.682	C2	C3	C4	113.103
C2	C3	H11	111.607	C2	C3	H12	108.957
C3	C2	H9	109.858	C3	C2	H10	109.360
C3	C4	O5	113.648	C3	C4	O6	123.383
C4	C3	H11	108.371	C4	C3	H12	107.546
C4	O5	H13	108.185	O5	C4	O6	122.965
H7	N1	H8	107.444	H9	C2	H10	106.996
H11	C3	H12	107.001

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.744
2	C	-0.208
3	C	-0.410
4	C	0.540
5	O	-0.553
6	O	-0.433
7	H	0.332
8	H	0.327
9	H	0.162
10	H	0.186
11	H	0.193
12	H	0.180
13	H	0.429

	x	y	z	Total
	6.541	-1.155	0.593	6.668
CHELPG
AIM
ESP

	x	y	z
x	8.316	0.446	0.117
y	0.446	6.632	-0.025
z	0.117	-0.025	5.276

<r²>	172.661
(<r²>)^1/2	13.140

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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