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	hartrees
Energy at 0K	-321.993244
Energy at 298.15K	-322.003254
Nuclear repulsion energy	248.823788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3931	3571	443.94
2	A	3814	3465	11.24
3	A	3734	3393	6.57
4	A	3256	2958	12.74
5	A	3205	2912	33.43
6	A	3160	2871	10.45
7	A	3150	2862	56.26
8	A	2009	1826	519.98
9	A	1789	1625	37.57
10	A	1640	1490	2.85
11	A	1589	1444	17.19
12	A	1556	1413	310.43
13	A	1543	1402	73.83
14	A	1491	1355	13.78
15	A	1426	1296	3.91
16	A	1406	1277	4.07
17	A	1349	1225	53.47
18	A	1244	1130	6.65
19	A	1161	1055	14.05
20	A	1101	1000	15.51
21	A	1045	950	14.40
22	A	981	892	45.16
23	A	937	852	72.23
24	A	892	811	30.31
25	A	851	773	66.22
26	A	766	696	19.45
27	A	623	566	6.86
28	A	522	475	10.36
29	A	412	375	15.41
30	A	332	301	10.87
31	A	267	243	3.05
32	A	198	180	5.19
33	A	82	75	1.94

Atom	x (Å)	y (Å)	z (Å)
N1	1.955	0.564	0.125
C2	1.358	-0.673	-0.371
C3	0.027	-0.957	0.321
C4	-1.092	0.030	0.028
O5	-0.751	1.303	-0.034
O6	-2.211	-0.314	-0.113
H7	2.709	0.868	-0.454
H8	2.313	0.450	1.051
H9	2.009	-1.532	-0.236
H10	1.199	-0.562	-1.437
H11	-0.339	-1.935	0.045
H12	0.172	-0.964	1.399
H13	0.188	1.413	0.071

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4603	2.4640	3.0950	2.8097	4.2639	0.9977	0.9991	2.1275	2.0686	3.3932	2.6713	1.9610
C2	1.4603		1.5277	2.5804	2.9099	3.5964	2.0503	2.0483	1.0858	1.0834	2.1557	2.1507	2.4323
C3	2.4640	1.5277		1.5207	2.4164	2.3685	3.3354	2.7820	2.1374	2.1501	1.0796	1.0873	2.3889
C4	3.0950	2.5804	1.5207		1.3190	1.1788	3.9219	3.5797	3.4820	2.7833	2.1039	2.1127	1.8849
O5	2.8097	2.9099	2.4164	1.3190		2.1792	3.5126	3.3601	3.9614	3.0413	3.2643	2.8356	0.9515
O6	4.2639	3.5964	2.3685	1.1788	2.1792		5.0709	4.7329	4.3935	3.6661	2.4808	2.8960	2.9613
H7	0.9977	2.0503	3.3354	3.9219	3.5126	5.0709		1.6110	2.5090	2.2999	4.1704	3.6361	2.6321
H8	0.9991	2.0483	2.7820	3.5797	3.3601	4.7329	1.6110		2.3827	2.9078	3.7059	2.5890	2.5299
H9	2.1275	1.0858	2.1374	3.4820	3.9614	4.3935	2.5090	2.3827		1.7436	2.3988	2.5235	3.4757
H10	2.0686	1.0834	2.1501	2.7833	3.0413	3.6661	2.2999	2.9078	1.7436		2.5391	3.0429	2.6826
H11	3.3932	2.1557	1.0796	2.1039	3.2643	2.4808	4.1704	3.7059	2.3988	2.5391		1.7430	3.3888
H12	2.6713	2.1507	1.0873	2.1127	2.8356	2.8960	3.6361	2.5890	2.5235	3.0429	1.7430		2.7223
H13	1.9610	2.4323	2.3889	1.8849	0.9515	2.9613	2.6321	2.5299	3.4757	2.6826	3.3888	2.7223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	111.083	N1	C2	H9	112.515
N1	C2	H10	107.907	C2	N1	H7	111.665
C2	N1	H8	111.398	C2	C3	C4	115.664
C2	C3	H11	110.363	C2	C3	H12	109.509
C3	C2	H9	108.553	C3	C2	H10	109.691
C3	C4	O5	116.450	C3	C4	O6	122.143
C4	C3	H11	106.786	C4	C3	H12	107.035
C4	O5	H13	111.204	O5	C4	O6	121.393
H7	N1	H8	107.565	H9	C2	H10	106.988
H11	C3	H12	107.097

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.933
2	C	0.181
3	C	-0.193
4	C	1.332
5	O	-0.786
6	O	-0.886
7	H	0.168
8	H	0.181
9	H	0.121
10	H	0.147
11	H	0.143
12	H	0.149
13	H	0.376

	x	y	z	Total
	6.455	-1.167	0.633	6.590
CHELPG
AIM
ESP

	x	y	z
x	8.483	0.370	0.110
y	0.370	7.140	0.021
z	0.110	0.021	6.000

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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