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	hartrees
Energy at 0K	-323.700179
Energy at 298.15K	-323.709489
Nuclear repulsion energy	247.001751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3518	12.74
2	A	3544	3406	3.09
3	A	3203	3078	302.57
4	A	3168	3045	6.33
5	A	3137	3016	38.51
6	A	3084	2965	11.87
7	A	3049	2930	21.24
8	A	1750	1682	276.13
9	A	1687	1622	69.08
10	A	1527	1467	11.95
11	A	1515	1456	8.83
12	A	1438	1382	16.62
13	A	1385	1331	127.83
14	A	1361	1308	265.53
15	A	1317	1266	12.79
16	A	1263	1214	13.93
17	A	1194	1148	31.52
18	A	1137	1093	16.74
19	A	1063	1022	45.70
20	A	1016	977	1.33
21	A	972	934	133.49
22	A	943	906	49.51
23	A	812	780	137.23
24	A	782	752	32.04
25	A	709	682	13.43
26	A	596	573	2.74
27	A	513	493	1.47
28	A	389	374	0.71
29	A	342	329	16.30
30	A	295	284	6.26
31	A	262	252	13.21
32	A	239	230	0.71
33	A	28	27	0.16

Atom	x (Å)	y (Å)	z (Å)
N1	-1.243	-1.197	0.156
C2	-1.310	1.266	-0.389
C3	-0.637	0.138	0.419
C4	0.880	0.075	0.077
O5	1.261	-1.145	-0.418
O6	1.652	1.028	0.235
H7	-1.973	-1.189	-0.553
H8	-1.533	-1.706	0.987
H9	-0.768	2.204	-0.239
H10	-1.299	1.039	-1.463
H11	-0.702	0.383	1.487
H12	-2.350	1.404	-0.068
H13	0.417	-1.699	-0.422

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5232	1.4891	2.4757	2.5692	3.6517	1.0176	1.0171	3.4565	2.7608	2.1350	2.8355	1.8278
C2	2.5232		1.5425	2.5368	3.5251	3.0369	2.5490	3.2828	1.0940	1.0984	2.1603	1.0968	3.4318
C3	1.4891	1.5425		1.5561	2.4385	2.4627	2.1195	2.1275	2.1725	2.1893	1.0976	2.1854	2.2782
C4	2.4757	2.5368	1.5561		1.3700	1.2367	3.1840	3.1340	2.7111	2.8377	2.1416	3.4961	1.8996
O5	2.5692	3.5251	2.4385	1.3700		2.3018	3.2378	3.1771	3.9197	3.5239	3.1330	4.4339	1.0097
O6	3.6517	3.0369	2.4627	1.2367	2.3018		4.3223	4.2644	2.7321	3.4051	2.7437	4.0313	3.0645
H7	1.0176	2.5490	2.1195	3.1840	3.2378	4.3223		1.6823	3.6153	2.5001	2.8716	2.6653	2.4478
H8	1.0171	3.2828	2.1275	3.1340	3.1771	4.2644	1.6823		4.1688	3.6869	2.3030	3.3843	2.4054
H9	3.4565	1.0940	2.1725	2.7111	3.9197	2.7321	3.6153	4.1688		1.7719	2.5097	1.7814	4.0831
H10	2.7608	1.0984	2.1893	2.8377	3.5239	3.4051	2.5001	3.6869	1.7719		3.0803	1.7847	3.3951
H11	2.1350	2.1603	1.0976	2.1416	3.1330	2.7437	2.8716	2.3030	2.5097	3.0803		2.4847	3.0379
H12	2.8355	1.0968	2.1854	3.4961	4.4339	4.0313	2.6653	3.3843	1.7814	1.7847	2.4847		4.1727
H13	1.8278	3.4318	2.2782	1.8996	1.0097	3.0645	2.4478	2.4054	4.0831	3.3951	3.0379	4.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	112.664	N1	C3	C4	108.759
N1	C3	H11	110.343	C2	C3	C4	109.909
C2	C3	H11	108.648	C3	N1	H7	114.143
C3	N1	H8	114.878	C3	C2	H9	109.804
C3	C2	H10	110.874	C3	C2	H12	110.660
C3	C4	O5	112.734	C3	C4	O6	123.318
C4	C3	H11	106.325	C4	O5	H13	104.922
O5	C4	O6	123.948	H7	N1	H8	111.545
H9	C2	H10	107.842	H9	C2	H12	108.809
H10	C2	H12	108.780

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)

using model chemistry: B3LYP/LANL2DZ

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	-0.699
2	C	-0.653
3	C	-0.142
4	C	0.246
5	O	-0.415
6	O	-0.271
7	H	0.309
8	H	0.306
9	H	0.255
10	H	0.205
11	H	0.235
12	H	0.208
13	H	0.414

	x	y	z	Total
	-6.420	-1.702	0.720	6.681
CHELPG
AIM
ESP

	x	y	z
x	6.888	0.493	0.033
y	0.493	7.210	0.286
z	0.033	0.286	5.145

<r²>	166.708
(<r²>)^1/2	12.912

All results from a given calculation for CH3CH(NH2)COOH (Alanine)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH(NH₂)COOH (Alanine)