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	hartrees
Energy at 0K	-321.825393
Energy at 298.15K	-321.835399
Nuclear repulsion energy	247.737873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3386	9.43
2	A	3444	3289	3.17
3	A	3169	3026	3.94
4	A	3139	2997	12.80
5	A	3070	2932	8.08
6	A	3065	2927	30.24
7	A	2503	2390	1003.50
8	A	1830	1747	437.64
9	A	1700	1623	41.12
10	A	1595	1523	227.41
11	A	1550	1480	17.86
12	A	1511	1443	10.72
13	A	1421	1357	11.63
14	A	1374	1312	7.30
15	A	1332	1272	5.92
16	A	1302	1243	20.75
17	A	1236	1181	116.13
18	A	1224	1169	110.86
19	A	1164	1112	25.53
20	A	1069	1021	6.39
21	A	1016	970	22.05
22	A	960	917	5.89
23	A	922	881	33.24
24	A	859	820	52.84
25	A	800	764	18.11
26	A	696	664	13.10
27	A	578	552	4.27
28	A	490	468	12.58
29	A	436	416	10.34
30	A	376	359	13.02
31	A	341	326	6.61
32	A	205	195	5.04
33	A	89	85	0.45

Atom	x (Å)	y (Å)	z (Å)
N1	1.865	0.559	0.168
C2	1.326	-0.720	-0.391
C3	-0.010	-1.028	0.293
C4	-1.073	0.055	0.024
O5	-0.573	1.303	-0.067
O6	-2.263	-0.208	-0.074
H7	2.614	0.956	-0.401
H8	2.179	0.447	1.136
H9	2.026	-1.554	-0.273
H10	1.159	-0.555	-1.459
H11	-0.417	-1.977	-0.055
H12	0.144	-1.107	1.378
H13	0.472	1.266	0.070

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.4966	2.4593	2.9837	2.5601	4.2050	1.0216	1.0231	2.1643	2.0945	3.4190	2.6834	1.5648
C2	1.4966		1.5322	2.5544	2.7937	3.6386	2.1142	2.1026	1.0955	1.0927	2.1750	2.1627	2.2100
C3	2.4593	1.5322		1.5409	2.4250	2.4255	3.3622	2.7704	2.1780	2.1589	1.0903	1.0980	2.3540
C4	2.9837	2.5544	1.5409		1.3472	1.2228	3.8188	3.4585	3.5043	2.7485	2.1371	2.1590	1.9628
O5	2.5601	2.7937	2.4250	1.3472		2.2662	3.2235	3.1234	3.8682	2.8972	3.2843	2.9001	1.0551
O6	4.2050	3.6386	2.4255	1.2228	2.2662		5.0242	4.6498	4.4997	3.7080	2.5572	2.9508	3.1096
H7	1.0216	2.1142	3.3622	3.8188	3.2235	5.0242		1.6766	2.5811	2.3492	4.2323	3.6777	2.2150
H8	1.0231	2.1026	2.7704	3.4585	3.1234	4.6498	1.6766		2.4512	2.9622	3.7461	2.5721	2.1722
H9	2.1643	1.0955	2.1780	3.5043	3.8682	4.4997	2.5811	2.4512		1.7762	2.4893	2.5434	3.2376
H10	2.0945	1.0927	2.1589	2.7485	2.8972	3.7080	2.3492	2.9622	1.7762		2.5451	3.0631	2.4753
H11	3.4190	2.1750	1.0903	2.1371	3.2843	2.5572	4.2323	3.7461	2.4893	2.5451		1.7677	3.3649
H12	2.6834	2.1627	1.0980	2.1590	2.9001	2.9508	3.6777	2.5721	2.5434	3.0631	1.7677		2.7286
H13	1.5648	2.2100	2.3540	1.9628	1.0551	3.1096	2.2150	2.1722	3.2376	2.4753	3.3649	2.7286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	108.574	N1	C2	H9	112.298
N1	C2	H10	106.944	C2	N1	H7	112.828
C2	N1	H8	111.745	C2	C3	C4	112.448
C2	C3	H11	110.946	C2	C3	H12	109.515
C3	C2	H9	110.871	C3	C2	H10	109.530
C3	C4	O5	114.042	C3	C4	O6	122.295
C4	C3	H11	107.386	C4	C3	H12	108.640
C4	O5	H13	108.977	O5	C4	O6	123.653
H7	N1	H8	110.162	H9	C2	H10	108.524
H11	C3	H12	107.759

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

using model chemistry: B1B95/3-21G*

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	-0.723
2	C	-0.305
3	C	-0.549
4	C	0.665
5	O	-0.609
6	O	-0.496
7	H	0.321
8	H	0.315
9	H	0.226
10	H	0.255
11	H	0.256
12	H	0.240
13	H	0.405

	x	y	z	Total
	7.260	-1.582	0.631	7.457
CHELPG
AIM
ESP

	x	y	z
x	7.312	0.574	0.121
y	0.574	5.661	-0.061
z	0.121	-0.061	4.554

<r²>	168.637
(<r²>)^1/2	12.986

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

using model chemistry: B1B95/3-21G*

States and conformations

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