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	hartrees
Energy at 0K	-323.638391
Energy at 298.15K	-323.648328
Nuclear repulsion energy	245.829223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3478	6.89
2	A	3506	3373	1.66
3	A	3138	3019	7.76
4	A	3108	2990	21.57
5	A	3040	2924	15.77
6	A	3033	2918	33.18
7	A	2854	2745	839.69
8	A	1781	1713	356.07
9	A	1706	1641	53.88
10	A	1556	1497	8.89
11	A	1514	1457	47.36
12	A	1510	1453	184.22
13	A	1436	1381	18.24
14	A	1387	1334	4.18
15	A	1332	1281	3.72
16	A	1306	1257	19.78
17	A	1239	1192	115.17
18	A	1169	1124	11.25
19	A	1110	1068	135.18
20	A	1080	1039	13.50
21	A	1008	969	25.01
22	A	963	926	6.30
23	A	916	881	36.97
24	A	857	824	105.89
25	A	812	781	14.36
26	A	685	659	10.56
27	A	567	545	3.12
28	A	499	480	9.41
29	A	427	411	10.06
30	A	352	339	3.46
31	A	313	301	12.30
32	A	208	200	7.10
33	A	93	89	0.24

Atom	x (Å)	y (Å)	z (Å)
N1	1.898	0.569	0.131
C2	1.356	-0.731	-0.354
C3	-0.009	-1.021	0.297
C4	-1.079	0.044	0.023
O5	-0.618	1.325	-0.038
O6	-2.273	-0.234	-0.101
H7	2.605	0.972	-0.477
H8	2.229	0.537	1.092
H9	2.044	-1.567	-0.163
H10	1.238	-0.647	-1.439
H11	-0.401	-1.979	-0.053
H12	0.114	-1.107	1.387
H13	0.399	1.336	0.056

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4892	2.4875	3.0240	2.6320	4.2529	1.0160	1.0177	2.1603	2.0926	3.4361	2.7512	1.6847
C2	1.4892		1.5397	2.5828	2.8677	3.6714	2.1156	2.1124	1.0986	1.0951	2.1759	2.1718	2.3146
C3	2.4875	1.5397		1.5339	2.4462	2.4295	3.3767	2.8405	2.1732	2.1697	1.0929	1.1006	2.4038
C4	3.0240	2.5828	1.5339		1.3625	1.2320	3.8317	3.5114	3.5181	2.8247	2.1347	2.1469	1.9636
O5	2.6320	2.8677	2.4462	1.3625		2.2737	3.2722	3.1630	3.9319	3.0488	3.3108	2.9121	1.0219
O6	4.2529	3.6714	2.4295	1.2320	2.2737		5.0387	4.7207	4.5179	3.7792	2.5597	2.9450	3.1030
H7	1.0160	2.1156	3.3767	3.8317	3.2722	5.0387		1.6707	2.6185	2.3279	4.2336	3.7421	2.2985
H8	1.0177	2.1124	2.8405	3.5114	3.1630	4.7207	1.6707		2.4568	2.9656	3.8157	2.6955	2.2492
H9	2.1603	1.0986	2.1732	3.5181	3.9319	4.5179	2.6185	2.4568		1.7675	2.4816	2.5179	3.3432
H10	2.0926	1.0951	2.1697	2.8247	3.0488	3.7792	2.3279	2.9656	1.7675		2.5258	3.0764	2.6217
H11	3.4361	2.1759	1.0929	2.1347	3.3108	2.5597	4.2336	3.8157	2.4816	2.5258		1.7606	3.4120
H12	2.7512	2.1718	1.1006	2.1469	2.9121	2.9450	3.7421	2.6955	2.5179	3.0764	1.7606		2.7967
H13	1.6847	2.3146	2.4038	1.9636	1.0219	3.1030	2.2985	2.2492	3.3432	2.6217	3.4120	2.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.414	N1	C2	H9	112.314
N1	C2	H10	107.152	C2	N1	H7	113.901
C2	N1	H8	113.507	C2	C3	C4	114.346
C2	C3	H11	110.330	C2	C3	H12	109.558
C3	C2	H9	109.787	C3	C2	H10	109.715
C3	C4	O5	115.123	C3	C4	O6	122.520
C4	C3	H11	107.521	C4	C3	H12	108.025
C4	O5	H13	110.056	O5	C4	O6	122.334
H7	N1	H8	110.471	H9	C2	H10	107.356
H11	C3	H12	106.758

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

using model chemistry: B3LYP/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	-0.755
2	C	-0.141
3	C	-0.334
4	C	0.512
5	O	-0.580
6	O	-0.420
7	H	0.317
8	H	0.311
9	H	0.150
10	H	0.173
11	H	0.178
12	H	0.168
13	H	0.422

	x	y	z	Total
	7.331	-1.630	0.653	7.538
CHELPG
AIM
ESP

	x	y	z
x	7.828	0.604	0.162
y	0.604	6.238	-0.023
z	0.162	-0.023	4.907

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G

States and conformations

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