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	hartrees
Energy at 0K	-323.506897
Energy at 298.15K	-323.516846
Nuclear repulsion energy	247.181832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3487	10.63
2	A	3542	3378	3.21
3	A	3165	3018	5.55
4	A	3130	2985	18.70
5	A	3063	2921	7.50
6	A	3054	2912	36.43
7	A	2877	2743	863.58
8	A	1807	1723	371.67
9	A	1708	1629	59.36
10	A	1553	1481	11.54
11	A	1507	1437	56.54
12	A	1505	1435	198.85
13	A	1435	1369	17.66
14	A	1387	1322	7.25
15	A	1330	1269	4.16
16	A	1313	1252	33.27
17	A	1259	1201	94.18
18	A	1170	1116	10.29
19	A	1113	1061	119.15
20	A	1101	1050	35.32
21	A	1010	964	31.22
22	A	974	929	3.42
23	A	922	879	30.83
24	A	865	825	108.45
25	A	822	784	26.78
26	A	688	657	10.07
27	A	572	546	2.75
28	A	495	472	9.35
29	A	430	410	11.00
30	A	350	334	2.98
31	A	314	299	12.57
32	A	205	196	6.93
33	A	92	87	0.26

Atom	x (Å)	y (Å)	z (Å)
N1	1.892	0.555	0.142
C2	1.342	-0.720	-0.364
C3	-0.009	-1.013	0.294
C4	-1.072	0.045	0.024
O5	-0.608	1.315	-0.047
O6	-2.264	-0.229	-0.092
H7	2.599	0.968	-0.453
H8	2.214	0.508	1.104
H9	2.024	-1.564	-0.205
H10	1.207	-0.610	-1.443
H11	-0.403	-1.970	-0.052
H12	0.121	-1.099	1.382
H13	0.406	1.323	0.059

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4781	2.4686	3.0099	2.6195	4.2354	1.0131	1.0149	2.1517	2.0835	3.4174	2.7218	1.6750
C2	1.4781		1.5307	2.5621	2.8364	3.6493	2.1072	2.1030	1.0969	1.0935	2.1689	2.1639	2.2871
C3	2.4686	1.5307		1.5244	2.4284	2.4188	3.3596	2.8124	2.1646	2.1586	1.0911	1.0986	2.3844
C4	3.0099	2.5621	1.5244		1.3544	1.2282	3.8159	3.4900	3.4971	2.7888	2.1242	2.1389	1.9543
O5	2.6195	2.8364	2.4284	1.3544		2.2647	3.2514	3.1527	3.9044	2.9915	3.2913	2.8984	1.0191
O6	4.2354	3.6493	2.4188	1.2282	2.2647		5.0215	4.6931	4.4927	3.7442	2.5484	2.9350	3.0916
H7	1.0131	2.1072	3.3596	3.8159	3.2514	5.0215		1.6686	2.6089	2.3259	4.2200	3.7128	2.2805
H8	1.0149	2.1030	2.8124	3.4900	3.1527	4.6931	1.6686		2.4582	2.9583	3.7848	2.6537	2.2420
H9	2.1517	1.0969	2.1646	3.4971	3.9044	4.4927	2.6089	2.4582		1.7641	2.4658	2.5215	3.3207
H10	2.0835	1.0935	2.1586	2.7888	2.9915	3.7442	2.3259	2.9583	1.7641		2.5254	3.0661	2.5761
H11	3.4174	2.1689	1.0911	2.1242	3.2913	2.5484	4.2200	3.7848	2.4658	2.5254		1.7574	3.3925
H12	2.7218	2.1639	1.0986	2.1389	2.8984	2.9350	3.7128	2.6537	2.5215	3.0661	1.7574		2.7744
H13	1.6750	2.2871	2.3844	1.9543	1.0191	3.0916	2.2805	2.2420	3.3207	2.5761	3.3925	2.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.244	N1	C2	H9	112.516
N1	C2	H10	107.282	C2	N1	H7	114.221
C2	N1	H8	113.740	C2	C3	C4	113.990
C2	C3	H11	110.513	C2	C3	H12	109.678
C3	C2	H9	109.833	C3	C2	H10	109.562
C3	C4	O5	114.906	C3	C4	O6	122.610
C4	C3	H11	107.454	C4	C3	H12	108.162
C4	O5	H13	110.049	O5	C4	O6	122.467
H7	N1	H8	110.726	H9	C2	H10	107.297
H11	C3	H12	106.758

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

using model chemistry: B1B95/6-31G

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	-0.789
2	C	-0.193
3	C	-0.391
4	C	0.520
5	O	-0.590
6	O	-0.423
7	H	0.333
8	H	0.327
9	H	0.173
10	H	0.198
11	H	0.204
12	H	0.193
13	H	0.438

	x	y	z	Total
	7.344	-1.657	0.663	7.557
CHELPG
AIM
ESP

	x	y	z
x	7.746	0.591	0.154
y	0.591	6.167	-0.028
z	0.154	-0.028	4.879

<r²>	170.722
(<r²>)^1/2	13.066

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

using model chemistry: B1B95/6-31G

States and conformations

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