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	hartrees
Energy at 0K	-323.740156
Energy at 298.15K	-323.749637
Nuclear repulsion energy	249.347954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3429	3.55
2	A	3480	3342	0.38
3	A	3399	3264	245.48
4	A	3157	3032	7.52
5	A	3117	2994	30.30
6	A	3055	2934	28.13
7	A	3050	2929	2.38
8	A	1874	1800	268.09
9	A	1696	1628	32.98
10	A	1528	1467	11.40
11	A	1520	1459	3.21
12	A	1460	1402	427.18
13	A	1433	1376	4.79
14	A	1409	1353	5.86
15	A	1337	1283	12.22
16	A	1248	1198	10.55
17	A	1230	1181	12.88
18	A	1156	1110	9.73
19	A	1102	1059	50.68
20	A	1028	988	1.15
21	A	955	917	68.42
22	A	900	865	62.37
23	A	873	838	101.07
24	A	805	773	9.62
25	A	734	705	9.11
26	A	562	539	5.44
27	A	531	510	0.84
28	A	410	394	5.50
29	A	366	351	17.24
30	A	303	291	17.05
31	A	277	266	13.72
32	A	224	215	0.32
33	A	76	73	1.31

Atom	x (Å)	y (Å)	z (Å)
N1	1.069	1.357	-0.035
C2	1.472	-1.151	-0.198
C3	0.647	0.002	0.376
C4	-0.857	-0.167	0.053
O5	-1.496	0.995	-0.150
O6	-1.409	-1.242	0.022
H7	1.403	1.344	-0.999
H8	1.837	1.695	0.539
H9	1.048	-2.109	0.112
H10	1.465	-1.123	-1.295
H11	0.707	-0.026	1.473
H12	2.512	-1.093	0.142
H13	-0.787	1.684	-0.097

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5452	1.4775	2.4575	2.5927	3.5911	1.0197	1.0170	3.4688	2.8098	2.0778	2.8488	1.8853
C2	2.5452		1.5297	2.5409	3.6630	2.8909	2.6212	2.9617	1.0926	1.0970	2.1548	1.0954	3.6267
C3	1.4775	1.5297		1.5477	2.4199	2.4289	2.0649	2.0755	2.1647	2.1745	1.0984	2.1751	2.2607
C4	2.4575	2.5409	1.5477		1.3418	1.2086	2.9154	3.3108	2.7207	2.8501	2.1167	3.4948	1.8591
O5	2.5927	3.6630	2.4199	1.3418		2.2453	3.0409	3.4750	4.0217	3.8164	2.9204	4.5285	0.9905
O6	3.5911	2.8909	2.4289	1.2086	2.2453		3.9545	4.4077	2.6068	3.1633	2.8389	3.9253	2.9942
H7	1.0197	2.6212	2.0649	2.9154	3.0409	3.9545		1.6352	3.6445	2.4862	2.9102	2.9104	2.3927
H8	1.0170	2.9617	2.0755	3.3108	3.4750	4.4077	1.6352		3.9076	3.3824	2.2606	2.8950	2.7002
H9	3.4688	1.0926	2.1647	2.7207	4.0217	2.6068	3.6445	3.9076		1.7674	2.5112	1.7820	4.2188
H10	2.8098	1.0970	2.1745	2.8501	3.8164	3.1633	2.4862	3.3824	1.7674		3.0722	1.7783	3.7933
H11	2.0778	2.1548	1.0984	2.1167	2.9204	2.8389	2.9102	2.2606	2.5112	3.0722		2.4832	2.7605
H12	2.8488	1.0954	2.1751	3.4948	4.5285	3.9253	2.9104	2.8950	1.7820	1.7783	2.4832		4.3188
H13	1.8853	3.6267	2.2607	1.8591	0.9905	2.9942	2.3927	2.7002	4.2188	3.7933	2.7605	4.3188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.625	N1	C3	C4	108.633
N1	C3	H11	106.609	C2	C3	C4	111.312
C2	C3	H11	109.048	C3	N1	H7	110.208
C3	N1	H8	111.278	C3	C2	H9	110.161
C3	C2	H10	110.669	C3	C2	H12	110.815
C3	C4	O5	113.563	C3	C4	O6	123.116
C4	C3	H11	104.983	C4	O5	H13	104.703
O5	C4	O6	123.294	H7	N1	H8	106.814
H9	C2	H10	107.642	H9	C2	H12	109.063
H10	C2	H12	108.407

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

using model chemistry: B3LYP/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	-0.765
2	C	-0.448
3	C	-0.088
4	C	0.610
5	O	-0.581
6	O	-0.465
7	H	0.321
8	H	0.324
9	H	0.190
10	H	0.150
11	H	0.178
12	H	0.142
13	H	0.432

	x	y	z	Total
	4.893	2.156	0.277	5.354
CHELPG
AIM
ESP

	x	y	z
x	6.808	0.298	0.122
y	0.298	7.266	-0.086
z	0.122	-0.086	5.115

<r²>	163.511
(<r²>)^1/2	12.787

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

using model chemistry: B3LYP/6-31G*

States and conformations

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