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	hartrees
Energy at 0K	-323.703219
Energy at 298.15K	-323.713102
Nuclear repulsion energy	244.883883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3481	8.62
2	A	3509	3373	2.34
3	A	3151	3029	13.92
4	A	3124	3003	27.99
5	A	3054	2936	31.40
6	A	3048	2930	27.23
7	A	2808	2699	978.22
8	A	1744	1677	404.74
9	A	1686	1621	71.65
10	A	1534	1475	27.04
11	A	1501	1443	213.29
12	A	1490	1432	5.87
13	A	1421	1366	12.63
14	A	1372	1319	6.65
15	A	1314	1264	5.07
16	A	1289	1240	16.56
17	A	1223	1176	130.03
18	A	1155	1110	33.74
19	A	1147	1102	127.24
20	A	1085	1043	13.56
21	A	1003	964	26.75
22	A	949	912	4.85
23	A	917	881	70.78
24	A	859	826	76.97
25	A	801	770	8.02
26	A	671	645	11.08
27	A	556	535	2.61
28	A	487	468	9.05
29	A	429	412	10.64
30	A	354	340	2.77
31	A	316	304	14.73
32	A	205	197	7.97
33	A	87	84	0.22

Atom	x (Å)	y (Å)	z (Å)
N1	1.896	0.576	0.143
C2	1.365	-0.735	-0.352
C3	-0.014	-1.035	0.280
C4	-1.085	0.045	0.022
O5	-0.602	1.326	-0.052
O6	-2.291	-0.220	-0.085
H7	2.623	0.969	-0.454
H8	2.218	0.535	1.111
H9	2.055	-1.566	-0.144
H10	1.263	-0.653	-1.441
H11	-0.403	-1.986	-0.095
H12	0.093	-1.143	1.371
H13	0.421	1.319	0.046

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4987	2.5021	3.0309	2.6156	4.2678	1.0196	1.0211	2.1665	2.1022	3.4505	2.7772	1.6544
C2	1.4987		1.5463	2.5989	2.8649	3.7014	2.1203	2.1176	1.0996	1.0963	2.1811	2.1801	2.2959
C3	2.5021	1.5463		1.5435	2.4555	2.4458	3.3920	2.8528	2.1775	2.1766	1.0941	1.1009	2.4057
C4	3.0309	2.5989	1.5435		1.3708	1.2385	3.8512	3.5133	3.5335	2.8532	2.1458	2.1496	1.9737
O5	2.6156	2.8649	2.4555	1.3708		2.2895	3.2696	3.1517	3.9280	3.0532	3.3179	2.9330	1.0283
O6	4.2678	3.7014	2.4458	1.2385	2.2895		5.0687	4.7258	4.5496	3.8278	2.5847	2.9416	3.1213
H7	1.0196	2.1203	3.3920	3.8512	3.2696	5.0687		1.6741	2.6156	2.3349	4.2445	3.7671	2.2848
H8	1.0211	2.1176	2.8528	3.5133	3.1517	4.7258	1.6741		2.4530	2.9728	3.8322	2.7206	2.2312
H9	2.1665	1.0996	2.1775	3.5335	3.9280	4.5496	2.6156	2.4530		1.7725	2.4944	2.5145	3.3210
H10	2.1022	1.0963	2.1766	2.8532	3.0532	3.8278	2.3349	2.9728	1.7725		2.5225	3.0843	2.6094
H11	3.4505	2.1811	1.0941	2.1458	3.3179	2.5847	4.2445	3.8322	2.4944	2.5225		1.7623	3.4096
H12	2.7772	2.1801	1.1009	2.1496	2.9330	2.9416	3.7671	2.7206	2.5145	3.0843	1.7623		2.8154
H13	1.6544	2.2959	2.4057	1.9737	1.0283	3.1213	2.2848	2.2312	3.3210	2.6094	3.4096	2.8154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.504	N1	C2	H9	112.072
N1	C2	H10	107.188	C2	N1	H7	113.319
C2	N1	H8	112.990	C2	C3	C4	114.520
C2	C3	H11	110.212	C2	C3	H12	109.740
C3	C2	H9	109.614	C3	C2	H10	109.729
C3	C4	O5	114.702	C3	C4	O6	122.699
C4	C3	H11	107.667	C4	C3	H12	107.578
C4	O5	H13	109.889	O5	C4	O6	122.585
H7	N1	H8	110.233	H9	C2	H10	107.648
H11	C3	H12	106.807

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

using model chemistry: B3LYP/SDD

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	-0.678
2	C	-0.342
3	C	-0.445
4	C	0.237
5	O	-0.433
6	O	-0.268
7	H	0.315
8	H	0.301
9	H	0.212
10	H	0.224
11	H	0.232
12	H	0.216
13	H	0.430

	x	y	z	Total
	7.649	-1.899	0.656	7.909
CHELPG
AIM
ESP

	x	y	z
x	8.197	0.543	0.117
y	0.543	6.373	-0.053
z	0.117	-0.053	5.037

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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