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	hartrees
Energy at 0K	-323.672922
Energy at 298.15K	-323.682587
Nuclear repulsion energy	244.205202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3464	6.45
2	A	3395	3377	0.32
3	A	3044	3028	8.88
4	A	3010	2994	60.65
5	A	3005	2989	751.31
6	A	2953	2937	11.74
7	A	2939	2923	102.94
8	A	1742	1733	419.31
9	A	1614	1606	29.34
10	A	1478	1470	3.87
11	A	1444	1436	198.48
12	A	1430	1423	7.14
13	A	1370	1363	13.45
14	A	1320	1313	6.05
15	A	1272	1265	2.59
16	A	1246	1240	12.01
17	A	1175	1168	108.20
18	A	1111	1105	11.90
19	A	1023	1017	16.75
20	A	1001	996	53.26
21	A	977	972	41.15
22	A	918	913	2.25
23	A	885	881	33.80
24	A	828	823	54.33
25	A	776	772	10.68
26	A	662	659	9.43
27	A	546	543	2.29
28	A	477	474	9.26
29	A	400	398	11.12
30	A	330	328	5.83
31	A	274	273	10.03
32	A	195	194	5.88
33	A	86	85	0.48

Atom	x (Å)	y (Å)	z (Å)
N1	1.920	0.594	0.133
C2	1.388	-0.717	-0.353
C3	0.012	-1.013	0.292
C4	-1.095	0.035	0.022
O5	-0.684	1.334	-0.044
O6	-2.275	-0.272	-0.095
H7	2.688	0.928	-0.457
H8	2.285	0.512	1.089
H9	2.077	-1.558	-0.153
H10	1.277	-0.637	-1.447
H11	-0.369	-1.984	-0.057
H12	0.127	-1.094	1.390
H13	0.323	1.355	0.054

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4960	2.4992	3.0685	2.7129	4.2891	1.0247	1.0263	2.1767	2.1032	3.4521	2.7646	1.7703
C2	1.4960		1.5481	2.6216	2.9316	3.6985	2.0995	2.0965	1.1058	1.1022	2.1857	2.1839	2.3649
C3	2.4992	1.5481		1.5480	2.4701	2.4344	3.3895	2.8505	2.1821	2.1826	1.0999	1.1069	2.3997
C4	3.0685	2.6216	1.5480		1.3635	1.2244	3.9169	3.5763	3.5546	2.8698	2.1475	2.1541	1.9380
O5	2.7129	2.9316	2.4701	1.3635		2.2607	3.4220	3.2820	4.0000	3.1137	3.3326	2.9339	1.0127
O6	4.2891	3.6985	2.4344	1.2244	2.2607		5.1189	4.7754	4.5384	3.8174	2.5624	2.9408	3.0693
H7	1.0247	2.0995	3.3895	3.9169	3.4220	5.1189		1.6507	2.5780	2.3281	4.2405	3.7495	2.4570
H8	1.0263	2.0965	2.8505	3.5763	3.2820	4.7754	1.6507		2.4233	2.9607	3.8186	2.7068	2.3720
H9	2.1767	1.1058	2.1821	3.5546	4.0000	4.5384	2.5780	2.4233		1.7788	2.4843	2.5296	3.4067
H10	2.1032	1.1022	2.1826	2.8698	3.1137	3.8174	2.3281	2.9607	1.7788		2.5405	3.0947	2.6700
H11	3.4521	2.1857	1.0999	2.1475	3.3326	2.5624	4.2405	3.8186	2.4843	2.5405		1.7688	3.4117
H12	2.7646	2.1839	1.1069	2.1541	2.9339	2.9408	3.7495	2.7068	2.5296	3.0947	1.7688		2.7965
H13	1.7703	2.3649	2.3997	1.9380	1.0127	3.0693	2.4570	2.3720	3.4067	2.6700	3.4117	2.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.358	N1	C2	H9	112.706
N1	C2	H10	107.118	C2	N1	H7	111.420
C2	N1	H8	111.068	C2	C3	C4	115.720
C2	C3	H11	110.111	C2	C3	H12	109.567
C3	C2	H9	109.487	C3	C2	H10	109.739
C3	C4	O5	115.931	C3	C4	O6	122.392
C4	C3	H11	107.178	C4	C3	H12	107.287
C4	O5	H13	108.387	O5	C4	O6	121.656
H7	N1	H8	107.183	H9	C2	H10	107.335
H11	C3	H12	106.553

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

using model chemistry: BLYP/6-31+G**

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	-0.728
2	C	-0.191
3	C	-0.260
4	C	0.378
5	O	-0.418
6	O	-0.436
7	H	0.302
8	H	0.303
9	H	0.143
10	H	0.158
11	H	0.175
12	H	0.167
13	H	0.406

	x	y	z	Total
	6.742	-1.407	0.576	6.911
CHELPG
AIM
ESP

	x	y	z
x	10.092	0.357	0.141
y	0.357	8.247	-0.043
z	0.141	-0.043	6.422

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-31+G**

States and conformations

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