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	hartrees
Energy at 0K	-323.364671
Energy at 298.15K	-323.374064
HF Energy	-323.364671
Nuclear repulsion energy	248.428481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3433	3.69
2	A	3396	3340	0.22
3	A	3120	3069	302.63
4	A	3094	3043	1.19
5	A	3061	3010	25.74
6	A	2990	2940	25.67
7	A	2984	2935	2.20
8	A	1819	1789	254.72
9	A	1644	1617	31.94
10	A	1481	1456	15.27
11	A	1471	1447	5.83
12	A	1443	1419	373.50
13	A	1379	1356	12.16
14	A	1359	1336	7.25
15	A	1284	1263	5.59
16	A	1212	1192	11.81
17	A	1190	1170	13.39
18	A	1124	1106	7.04
19	A	1076	1058	44.89
20	A	998	982	3.39
21	A	942	926	81.53
22	A	914	899	45.66
23	A	860	845	84.80
24	A	780	767	5.79
25	A	709	698	5.59
26	A	555	546	3.40
27	A	513	504	0.50
28	A	402	395	5.74
29	A	362	356	19.49
30	A	307	302	17.24
31	A	267	262	12.27
32	A	225	222	0.33
33	A	79	77	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	1.054	1.366	-0.056
C2	1.487	-1.148	-0.175
C3	0.647	0.014	0.373
C4	-0.858	-0.176	0.055
O5	-1.499	0.994	-0.120
O6	-1.404	-1.260	-0.006
H7	1.325	1.360	-1.044
H8	1.859	1.702	0.477
H9	1.102	-2.112	0.190
H10	1.447	-1.169	-1.278
H11	0.706	0.008	1.477
H12	2.540	-1.043	0.133
H13	-0.790	1.682	-0.071

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5548	1.4756	2.4588	2.5810	3.5971	1.0250	1.0227	3.4875	2.8419	2.0780	2.8372	1.8705
C2	2.5548		1.5351	2.5488	3.6756	2.8980	2.6595	2.9482	1.0999	1.1036	2.1629	1.1027	3.6338
C3	1.4756	1.5351		1.5499	2.4105	2.4441	2.0682	2.0810	2.1819	2.1824	1.1066	2.1811	2.2456
C4	2.4588	2.5488	1.5499		1.3457	1.2149	2.8868	3.3302	2.7582	2.8416	2.1217	3.5076	1.8633
O5	2.5810	3.6756	2.4105	1.3457		2.2581	2.9945	3.4843	4.0633	3.8338	2.8962	4.5309	0.9894
O6	3.5971	2.8980	2.4441	1.2149	2.2581		3.9227	4.4336	2.6545	3.1229	2.8740	3.9526	3.0053
H7	1.0250	2.6595	2.0682	2.8868	2.9945	3.9227		1.6481	3.6914	2.5425	2.9275	2.9385	2.3506
H8	1.0227	2.9482	2.0810	3.3302	3.4843	4.4336	1.6481		3.8994	3.3903	2.2811	2.8490	2.7055
H9	3.4875	1.0999	2.1819	2.7582	4.0633	2.6545	3.6914	3.8994		1.7785	2.5115	1.7928	4.2474
H10	2.8419	1.1036	2.1824	2.8416	3.8338	3.1229	2.5425	3.3903	1.7785		3.0863	1.7898	3.8192
H11	2.0780	2.1629	1.1066	2.1217	2.8962	2.8740	2.9275	2.2811	2.5115	3.0863		2.5048	2.7271
H12	2.8372	1.1027	2.1811	3.5076	4.5309	3.9526	2.9385	2.8490	1.7928	1.7898	2.5048		4.3074
H13	1.8705	3.6338	2.2456	1.8633	0.9894	3.0053	2.3506	2.7055	4.2474	3.8192	2.7271	4.3074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	116.097	N1	C3	C4	108.696
N1	C3	H11	106.293	C2	C3	C4	111.416
C2	C3	H11	108.839	C3	N1	H7	110.299
C3	N1	H8	111.521	C3	C2	H9	110.710
C3	C2	H10	110.531	C3	C2	H12	110.479
C3	C4	O5	112.519	C3	C4	O6	123.812
C4	C3	H11	104.782	C4	O5	H13	104.836
O5	C4	O6	123.658	H7	N1	H8	107.196
H9	C2	H10	107.636	H9	C2	H12	108.970
H10	C2	H12	108.433

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

using model chemistry: PBEPBEultrafine/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	-0.749
2	C	-0.490
3	C	-0.129
4	C	0.565
5	O	-0.546
6	O	-0.437
7	H	0.325
8	H	0.327
9	H	0.202
10	H	0.164
11	H	0.193
12	H	0.156
13	H	0.419

	x	y	z	Total
	4.946	2.052	0.266	5.361
CHELPG
AIM
ESP

	x	y	z
x	7.177	0.285	0.131
y	0.285	7.551	-0.101
z	0.131	-0.101	5.239

<r²>	163.149
(<r²>)^1/2	12.773

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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