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	hartrees
Energy at 0K	-321.810067
Energy at 298.15K	-321.819764
HF Energy	-321.810067
Nuclear repulsion energy	249.450800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3366	15.36
2	A	3442	3260	4.65
3	A	3171	3004	1.21
4	A	3138	2973	12.66
5	A	3112	2948	5.08
6	A	3068	2906	10.14
7	A	2982	2824	353.05
8	A	1861	1763	280.70
9	A	1710	1619	47.32
10	A	1568	1486	14.11
11	A	1552	1470	8.20
12	A	1464	1387	453.65
13	A	1457	1381	37.20
14	A	1405	1331	23.96
15	A	1345	1274	11.08
16	A	1258	1192	5.35
17	A	1226	1161	23.94
18	A	1174	1112	15.51
19	A	1107	1049	51.56
20	A	1073	1017	98.41
21	A	1044	989	15.94
22	A	959	908	42.37
23	A	851	806	138.69
24	A	803	760	8.75
25	A	740	701	5.02
26	A	582	552	2.33
27	A	539	511	0.67
28	A	412	391	8.86
29	A	369	349	21.98
30	A	355	336	13.02
31	A	282	267	16.55
32	A	248	235	0.66
33	A	94	89	2.21

Atom	x (Å)	y (Å)	z (Å)
N1	1.099	1.315	-0.030
C2	1.389	-1.221	-0.224
C3	0.653	-0.037	0.406
C4	-0.858	-0.137	0.066
O5	-1.394	1.077	-0.176
O6	-1.461	-1.198	0.038
H7	1.483	1.301	-0.980
H8	1.759	1.759	0.612
H9	0.845	-2.133	0.031
H10	1.388	-1.123	-1.315
H11	0.732	-0.081	1.499
H12	2.420	-1.290	0.130
H13	-0.575	1.704	-0.150

	N1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12	H13
N1		2.5596	1.4895	2.4392	2.5092	3.5885	1.0252	1.0217	3.4579	2.7709	2.1026	2.9252	1.7233
C2	2.5596		1.5298	2.5116	3.6096	2.8625	2.6345	3.1165	1.0924	1.0955	2.1670	1.0927	3.5239
C3	1.4895	1.5298		1.5520	2.4023	2.4397	2.0987	2.1194	2.1378	2.1640	1.0959	2.1842	2.2022
C4	2.4392	2.5116	1.5520		1.3491	1.2208	2.9401	3.2776	2.6238	2.8148	2.1417	3.4760	1.8752
O5	2.5092	3.6096	2.4023	1.3491		2.2863	2.9961	3.3210	3.9192	3.7253	2.9445	4.4999	1.0318
O6	3.5885	2.8625	2.4397	1.2208	2.2863		3.9942	4.4094	2.4883	3.1553	2.8623	3.8840	3.0403
H7	1.0252	2.6345	2.0987	2.9401	2.9961	3.9942		1.6795	3.6362	2.4486	2.9359	2.9707	2.2557
H8	1.0217	3.1165	2.1194	3.2776	3.3210	4.4094	1.6795		4.0397	3.4862	2.2861	3.1565	2.4562
H9	3.4579	1.0924	2.1378	2.6238	3.9192	2.4883	3.6362	4.0397		1.7681	2.5252	1.7899	4.0953
H10	2.7709	1.0955	2.1640	2.8148	3.7253	3.1553	2.4486	3.4862	1.7681		3.0708	1.7840	3.6334
H11	2.1026	2.1670	1.0959	2.1417	2.9445	2.8623	2.9359	2.2861	2.5252	3.0708		2.4863	2.7599
H12	2.9252	1.0927	2.1842	3.4760	4.4999	3.8840	2.9707	3.1565	1.7899	1.7840	2.4863		4.2446
H13	1.7233	3.5239	2.2022	1.8752	1.0318	3.0403	2.2557	2.4562	4.0953	3.6334	2.7599	4.2446

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C2	115.928	N1	C3	C4	106.618
N1	C3	H11	107.859	C2	C3	C4	109.168
C2	C3	H11	110.139	C3	N1	H7	111.810
C3	N1	H8	113.821	C3	C2	H9	108.070
C3	C2	H10	109.924	C3	C2	H12	111.703
C3	C4	O5	111.610	C3	C4	O6	122.803
C4	C3	H11	106.699	C4	O5	H13	103.117
O5	C4	O6	125.584	H7	N1	H8	110.271
H9	C2	H10	107.832	H9	C2	H12	110.003
H10	C2	H12	109.225

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

using model chemistry: M06-2X/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	-0.729
2	C	-0.562
3	C	-0.246
4	C	0.720
5	O	-0.615
6	O	-0.501
7	H	0.309
8	H	0.313
9	H	0.245
10	H	0.202
11	H	0.261
12	H	0.200
13	H	0.402

	x	y	z	Total
	5.794	2.059	0.453	6.166
CHELPG
AIM
ESP

	x	y	z
x	5.835	0.466	0.111
y	0.466	6.629	-0.087
z	0.111	-0.087	4.468

<r²>	161.209
(<r²>)^1/2	12.697

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

using model chemistry: M06-2X/3-21G*

States and conformations

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