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	hartrees
Energy at 0K	-321.587830
Energy at 298.15K	-321.597360
Nuclear repulsion energy	247.421738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3424	3265	6.66
2	A	3322	3168	0.38
3	A	3081	2938	5.10
4	A	3059	2917	21.23
5	A	3014	2873	7.56
6	A	2985	2846	14.74
7	A	2367	2256	311.56
8	A	1727	1646	333.96
9	A	1650	1573	45.30
10	A	1519	1448	16.98
11	A	1507	1437	77.29
12	A	1493	1424	366.67
13	A	1400	1335	20.56
14	A	1342	1280	18.50
15	A	1280	1220	2.16
16	A	1218	1161	18.43
17	A	1170	1116	73.95
18	A	1149	1096	23.99
19	A	1090	1040	11.32
20	A	1053	1004	29.99
21	A	1005	958	1.41
22	A	933	889	50.64
23	A	821	783	86.92
24	A	752	717	10.58
25	A	704	672	0.86
26	A	578	551	1.09
27	A	507	483	3.35
28	A	438	418	31.77
29	A	375	358	6.66
30	A	330	314	14.79
31	A	267	254	9.81
32	A	237	226	1.68
33	A	81	77	2.91

Atom	x (Å)	y (Å)	z (Å)
N1	-1.137	-1.288	-0.002
C2	-1.356	1.270	-0.250
C3	-0.655	0.080	0.413
C4	0.879	0.109	0.064
O5	1.328	-1.145	-0.215
O6	1.546	1.152	0.067
H7	-1.593	-1.253	-0.931
H8	-1.778	-1.719	0.683
H9	-0.747	2.166	-0.042
H10	-1.385	1.134	-1.347
H11	-0.737	0.148	1.513
H12	-2.382	1.417	0.127
H13	0.383	-1.686	-0.167

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5799	1.5086	2.4537	2.4785	3.6276	1.0353	1.0325	3.4761	2.7818	2.1259	2.9806	1.5800
C2	2.5799		1.5326	2.5384	3.6110	2.9216	2.6239	3.1603	1.1029	1.1056	2.1795	1.1027	3.4312
C3	1.5086	1.5326		1.5731	2.4135	2.4724	2.1120	2.1383	2.1369	2.1776	1.1054	2.2031	2.1288
C4	2.4537	2.5384	1.5731		1.3605	1.2385	2.9921	3.2843	2.6239	2.8582	2.1707	3.5142	1.8768
O5	2.4785	3.6110	2.4135	1.3605		2.3247	3.0092	3.2841	3.9107	3.7198	2.9871	4.5215	1.0904
O6	3.6276	2.9216	2.4724	1.2385	2.3247		4.0780	4.4359	2.5088	3.2543	2.8827	3.9372	3.0767
H7	1.0353	2.6239	2.1120	2.9921	3.0092	4.0780		1.6901	3.6319	2.4316	2.9441	2.9779	2.1621
H8	1.0325	3.1603	2.1383	3.2843	3.2841	4.4359	1.6901		4.0846	3.5238	2.2941	3.2421	2.3225
H9	3.4761	1.1029	2.1369	2.6239	3.9107	2.5088	3.6319	4.0846		1.7819	2.5468	1.8065	4.0162
H10	2.7818	1.1056	2.1776	2.8582	3.7198	3.2543	2.4316	3.5238	1.7819		3.0936	1.8014	3.5318
H11	2.1259	2.1795	1.1054	2.1707	2.9871	2.8827	2.9441	2.2941	2.5468	3.0936		2.4974	2.7282
H12	2.9806	1.1027	2.2031	3.5142	4.5215	3.9372	2.9779	3.2421	1.8065	1.8014	2.4974		4.1668
H13	1.5800	3.4312	2.1288	1.8768	1.0904	3.0767	2.1621	2.3225	4.0162	3.5318	2.7282	4.1668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.051	N1	C3	C4	105.522
N1	C3	H11	107.835	C2	C3	C4	109.629
C2	C3	H11	110.368	C3	N1	H7	110.869
C3	N1	H8	113.264	C3	C2	H9	107.224
C3	C2	H10	110.207	C3	C2	H12	112.412
C3	C4	O5	110.499	C3	C4	O6	122.683
C4	C3	H11	106.978	C4	O5	H13	99.355
O5	C4	O6	126.816	H7	N1	H8	109.647
H9	C2	H10	107.574	H9	C2	H12	109.979
H10	C2	H12	109.316

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

using model chemistry: PBEPBE/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	-0.681
2	C	-0.593
3	C	-0.249
4	C	0.623
5	O	-0.532
6	O	-0.465
7	H	0.309
8	H	0.309
9	H	0.249
10	H	0.207
11	H	0.257
12	H	0.203
13	H	0.363

	x	y	z	Total
	-5.926	-1.869	0.447	6.230
CHELPG
AIM
ESP

	x	y	z
x	6.481	0.436	-0.129
y	0.436	6.965	0.116
z	-0.129	0.116	4.657

<r²>	164.923
(<r²>)^1/2	12.842

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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