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	hartrees
Energy at 0K	-323.727551
Energy at 298.15K	-323.737252
Nuclear repulsion energy	244.717334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3466	3457	0.99
2	A	3388	3379	0.31
3	A	3032	3025	16.32
4	A	3015	3007	561.19
5	A	2999	2991	31.52
6	A	2942	2934	15.50
7	A	2926	2918	96.88
8	A	1766	1762	349.45
9	A	1660	1656	33.75
10	A	1488	1484	15.71
11	A	1464	1461	205.51
12	A	1444	1440	4.99
13	A	1382	1379	10.03
14	A	1328	1325	5.22
15	A	1288	1285	1.87
16	A	1256	1253	6.27
17	A	1172	1169	102.89
18	A	1123	1120	21.95
19	A	1027	1024	10.66
20	A	999	996	20.16
21	A	976	974	78.13
22	A	923	920	2.14
23	A	889	887	29.19
24	A	830	828	51.71
25	A	776	774	12.04
26	A	670	668	9.89
27	A	551	549	2.19
28	A	478	476	8.46
29	A	399	398	11.99
30	A	328	327	6.47
31	A	288	287	6.65
32	A	197	197	3.99
33	A	86	86	0.27

Atom	x (Å)	y (Å)	z (Å)
N1	1.922	0.590	0.136
C2	1.382	-0.712	-0.360
C3	0.014	-1.008	0.295
C4	-1.100	0.036	0.023
O5	-0.686	1.330	-0.045
O6	-2.268	-0.275	-0.096
H7	2.691	0.917	-0.452
H8	2.290	0.489	1.087
H9	2.072	-1.554	-0.183
H10	1.258	-0.616	-1.449
H11	-0.367	-1.981	-0.040
H12	0.140	-1.084	1.391
H13	0.316	1.359	0.061

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4938	2.4935	3.0749	2.7170	4.2844	1.0225	1.0241	2.1729	2.0992	3.4464	2.7475	1.7828
C2	1.4938		1.5453	2.6202	2.9227	3.6850	2.0920	2.0879	1.1040	1.0999	2.1842	2.1781	2.3669
C3	2.4935	1.5453		1.5505	2.4639	2.4282	3.3811	2.8365	2.1830	2.1781	1.0976	1.1051	2.3977
C4	3.0749	2.6202	1.5505		1.3610	1.2139	3.9216	3.5818	3.5549	2.8556	2.1466	2.1592	1.9389
O5	2.7170	2.9227	2.4639	1.3610		2.2542	3.4264	3.2927	3.9934	3.0882	3.3263	2.9277	1.0077
O6	4.2844	3.6850	2.4282	1.2139	2.2542		5.1127	4.7700	4.5258	3.7921	2.5547	2.9432	3.0612
H7	1.0225	2.0920	3.3811	3.9216	3.4264	5.1127		1.6473	2.5620	2.3231	4.2333	3.7294	2.4701
H8	1.0241	2.0879	2.8365	3.5818	3.2927	4.7700	1.6473		2.4157	2.9519	3.7984	2.6808	2.3887
H9	2.1729	1.1040	2.1830	3.5549	3.9934	4.5258	2.5620	2.4157		1.7735	2.4805	2.5360	3.4111
H10	2.0992	1.0999	2.1781	2.8556	3.0882	3.7921	2.3231	2.9519	1.7735		2.5473	3.0872	2.6589
H11	3.4464	2.1842	1.0976	2.1466	3.3263	2.5547	4.2333	3.7984	2.4805	2.5473		1.7630	3.4108
H12	2.7475	2.1781	1.1051	2.1592	2.9277	2.9432	3.7294	2.6808	2.5360	3.0872	1.7630		2.7872
H13	1.7828	2.3669	2.3977	1.9389	1.0077	3.0612	2.4701	2.3887	3.4111	2.6589	3.4108	2.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.255	N1	C2	H9	112.669
N1	C2	H10	107.081	C2	N1	H7	111.097
C2	N1	H8	110.653	C2	C3	C4	115.641
C2	C3	H11	110.327	C2	C3	H12	109.410
C3	C2	H9	109.857	C3	C2	H10	109.706
C3	C4	O5	115.461	C3	C4	O6	122.428
C4	C3	H11	107.076	C4	C3	H12	107.615
C4	O5	H13	108.974	O5	C4	O6	122.097
H7	N1	H8	107.206	H9	C2	H10	107.162
H11	C3	H12	106.336

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

using model chemistry: BLYP/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	-0.750
2	C	-0.283
3	C	-0.506
4	C	0.393
5	O	-0.459
6	O	-0.298
7	H	0.332
8	H	0.323
9	H	0.205
10	H	0.222
11	H	0.227
12	H	0.214
13	H	0.379

	x	y	z	Total
	6.448	-1.251	0.555	6.591
CHELPG
AIM
ESP

	x	y	z
x	8.770	0.441	0.105
y	0.441	7.169	-0.028
z	0.105	-0.028	5.678

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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