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	hartrees
Energy at 0K	-323.683141
Energy at 298.15K	-323.692894
HF Energy	-323.683141
Nuclear repulsion energy	246.445688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3477	4.73
2	A	3440	3391	0.42
3	A	3072	3028	10.98
4	A	3053	3009	764.76
5	A	3031	2987	24.08
6	A	2978	2935	8.79
7	A	2956	2914	96.22
8	A	1777	1752	401.54
9	A	1631	1607	30.07
10	A	1488	1466	10.62
11	A	1466	1445	185.25
12	A	1439	1418	7.94
13	A	1389	1369	11.40
14	A	1336	1317	6.73
15	A	1289	1270	2.49
16	A	1265	1247	11.18
17	A	1192	1175	109.98
18	A	1128	1111	13.15
19	A	1040	1025	9.78
20	A	1010	995	39.64
21	A	988	974	52.77
22	A	933	919	1.70
23	A	895	882	24.11
24	A	837	825	59.62
25	A	789	778	14.63
26	A	680	671	9.41
27	A	560	552	2.01
28	A	484	477	9.04
29	A	406	400	11.56
30	A	328	323	7.61
31	A	282	278	9.32
32	A	197	194	5.70
33	A	81	80	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.910	0.582	0.138
C2	1.369	-0.704	-0.362
C3	0.015	-1.000	0.295
C4	-1.089	0.036	0.024
O5	-0.679	1.321	-0.047
O6	-2.253	-0.272	-0.093
H7	2.682	0.908	-0.436
H8	2.256	0.483	1.089
H9	2.053	-1.549	-0.195
H10	1.234	-0.600	-1.445
H11	-0.364	-1.971	-0.036
H12	0.142	-1.065	1.386
H13	0.319	1.336	0.054

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4815	2.4735	3.0500	2.6984	4.2557	1.0159	1.0176	2.1610	2.0874	3.4224	2.7195	1.7620
C2	1.4815		1.5339	2.5953	2.8970	3.6574	2.0801	2.0739	1.0999	1.0960	2.1708	2.1660	2.3314
C3	2.4735	1.5339		1.5374	2.4466	2.4133	3.3598	2.8025	2.1667	2.1621	1.0930	1.1002	2.3682
C4	3.0500	2.5953	1.5374		1.3513	1.2099	3.8977	3.5391	3.5253	2.8214	2.1340	2.1400	1.9172
O5	2.6984	2.8970	2.4466	1.3513		2.2402	3.4086	3.2573	3.9649	3.0509	3.3068	2.9016	1.0036
O6	4.2557	3.6574	2.4133	1.2099	2.2402		5.0857	4.7227	4.4924	3.7547	2.5414	2.9243	3.0373
H7	1.0159	2.0801	3.3598	3.8977	3.4086	5.0857		1.6398	2.5471	2.3207	4.2096	3.6966	2.4507
H8	1.0176	2.0739	2.8025	3.5391	3.2573	4.7227	1.6398		2.4115	2.9390	3.7615	2.6373	2.3561
H9	2.1610	1.0999	2.1667	3.5253	3.9649	4.4924	2.5471	2.4115		1.7697	2.4582	2.5269	3.3746
H10	2.0874	1.0960	2.1621	2.8214	3.0509	3.7547	2.3207	2.9390	1.7697		2.5331	3.0698	2.6143
H11	3.4224	2.1708	1.0930	2.1340	3.3068	2.5414	4.2096	3.7615	2.4582	2.5331		1.7600	3.3777
H12	2.7195	2.1660	1.1002	2.1400	2.9016	2.9243	3.6966	2.6373	2.5269	3.0698	1.7600		2.7512
H13	1.7620	2.3314	2.3682	1.9172	1.0036	3.0373	2.4507	2.3561	3.3746	2.6143	3.3777	2.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.211	N1	C2	H9	112.841
N1	C2	H10	107.215	C2	N1	H7	111.426
C2	N1	H8	110.800	C2	C3	C4	115.345
C2	C3	H11	110.328	C2	C3	H12	109.528
C3	C2	H9	109.601	C3	C2	H10	109.469
C3	C4	O5	115.618	C3	C4	O6	122.455
C4	C3	H11	107.234	C4	C3	H12	107.287
C4	O5	H13	108.095	O5	C4	O6	121.913
H7	N1	H8	107.489	H9	C2	H10	107.396
H11	C3	H12	106.733

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

using model chemistry: B97D3/TZVP

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	-0.481
2	C	-0.216
3	C	-0.222
4	C	0.174
5	O	-0.234
6	O	-0.287
7	H	0.229
8	H	0.219
9	H	0.129
10	H	0.143
11	H	0.143
12	H	0.130
13	H	0.273

	x	y	z	Total
	6.577	-1.311	0.578	6.731
CHELPG
AIM
ESP

	x	y	z
x	9.317	0.379	0.121
y	0.379	7.636	-0.021
z	0.121	-0.021	6.082

<r²>	173.096
(<r²>)^1/2	13.157

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

using model chemistry: B97D3/TZVP

States and conformations

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