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	hartrees
Energy at 0K	-321.776345
Energy at 298.15K	-321.786277
HF Energy	-321.776345
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3443	3384	4.72
2	A	3340	3283	0.59
3	A	3101	3048	8.60
4	A	3069	3017	18.76
5	A	2997	2946	14.61
6	A	2990	2939	39.16
7	A	2254	2216	958.15
8	A	1752	1722	504.16
9	A	1673	1644	19.47
10	A	1597	1570	177.63
11	A	1526	1500	6.92
12	A	1492	1467	7.96
13	A	1392	1368	9.15
14	A	1343	1320	5.52
15	A	1314	1292	11.84
16	A	1268	1246	8.47
17	A	1249	1228	87.75
18	A	1170	1150	95.30
19	A	1138	1119	42.40
20	A	1034	1016	9.25
21	A	987	970	7.24
22	A	932	916	9.91
23	A	899	883	27.43
24	A	825	811	46.05
25	A	763	750	11.03
26	A	677	665	15.60
27	A	558	548	5.91
28	A	486	478	12.16
29	A	428	421	8.93
30	A	382	375	14.25
31	A	345	339	7.52
32	A	206	202	4.46
33	A	86	85	0.49

Atom	x (Å)	y (Å)	z (Å)
N1	1.865	0.582	0.150
C2	1.347	-0.742	-0.376
C3	-0.007	-1.041	0.299
C4	-1.081	0.057	0.021
O5	-0.581	1.323	-0.054
O6	-2.281	-0.216	-0.087
H7	2.620	0.963	-0.435
H8	2.191	0.491	1.123
H9	2.065	-1.561	-0.208
H10	1.202	-0.614	-1.457
H11	-0.413	-1.995	-0.057
H12	0.137	-1.119	1.390
H13	0.491	1.263	0.065

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.5156	2.4817	2.9951	2.5637	4.2285	1.0284	1.0300	2.1816	2.1104	3.4450	2.7235	1.5352
C2	1.5156		1.5425	2.5876	2.8437	3.6777	2.1283	2.1162	1.1015	1.0981	2.1838	2.1744	2.2239
C3	2.4817	1.5425		1.5611	2.4578	2.4494	3.3844	2.8030	2.1952	2.1738	1.0959	1.1040	2.3685
C4	2.9951	2.5876	1.5611		1.3628	1.2353	3.8375	3.4798	3.5451	2.8016	2.1596	2.1780	1.9820
O5	2.5637	2.8437	2.4578	1.3628		2.2934	3.2435	3.1243	3.9165	2.9834	3.3218	2.9268	1.0807
O6	4.2285	3.6777	2.4494	1.2353	2.2934		5.0527	4.6865	4.5505	3.7635	2.5796	2.9743	3.1459
H7	1.0284	2.1283	3.3844	3.8375	3.2435	5.0527		1.6831	2.5942	2.3548	4.2529	3.7191	2.2067
H8	1.0300	2.1162	2.8030	3.4798	3.1243	4.6865	1.6831		2.4488	2.9759	3.7880	2.6236	2.1456
H9	2.1816	1.1015	2.1952	3.5451	3.9165	4.5505	2.5942	2.4488		1.7890	2.5194	2.5426	3.2437
H10	2.1104	1.0981	2.1738	2.8016	2.9834	3.7635	2.3548	2.9759	1.7890		2.5438	3.0816	2.5188
H11	3.4450	2.1838	1.0959	2.1596	3.3218	2.5796	4.2529	3.7880	2.5194	2.5438		1.7787	3.3827
H12	2.7235	2.1744	1.1040	2.1780	2.9268	2.9743	3.7191	2.6236	2.5426	3.0816	1.7787		2.7491
H13	1.5352	2.2239	2.3685	1.9820	1.0807	3.1459	2.2067	2.1456	3.2437	2.5188	3.3827	2.7491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.806	N1	C2	H9	116.439
N1	C2	H10	105.579	C2	N1	H7	112.309
C2	N1	H8	111.926	C2	C3	C4	108.909
C2	C3	H11	112.269	C2	C3	H12	110.018
C3	C2	H9	110.933	C3	C2	H10	109.036
C3	C4	O5	111.306	C3	C4	O6	124.257
C4	C3	H11	110.561	C4	C3	H12	107.284
C4	O5	H13	109.479	O5	C4	O6	124.377
H7	N1	H8	108.831	H9	C2	H10	107.756
H11	C3	H12	107.676

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

using model chemistry: B97D3/3-21G

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	-0.689
2	C	-0.283
3	C	-0.515
4	C	0.631
5	O	-0.576
6	O	-0.487
7	H	0.311
8	H	0.306
9	H	0.213
10	H	0.241
11	H	0.238
12	H	0.224
13	H	0.385

	x	y	z	Total
	7.319	-1.477	0.603	7.491
CHELPG
AIM
ESP

	x	y	z
x	7.660	0.553	0.122
y	0.553	5.917	-0.056
z	0.122	-0.056	4.644

<r²>	171.273
(<r²>)^1/2	13.087

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

using model chemistry: B97D3/3-21G

States and conformations

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